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ACROSORGANICS-ZINC04262202

 MMsINC code: MMs00017319
Type: Neutral
Formula: C46H60O4
SMILES:   O(C)c1c2cc(cc1Cc1cc(cc(Cc3cc(cc(Cc4cc(cc(C2)c4O)C(C)(C)C)c3O
C)C(C)(C)C)c1O)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C46H60O4/c1-43(2,3)35-19-27-15-31-23-37(45(7,8)9)25-33(41(31)49-13)17-29-21-36(44(4,5)6)22-30(40(29)48)18-34-26-38(46(10,11)12)24-32(42(34)50-14)16-28(20-35)39(27)47/h19-26,47-48H,15-18H2,1-14H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 676.982 g/mol  logS: -14.4063  SlogP: 10.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448917  Sterimol/B1: 4.253  Sterimol/B2: 6.27339  Sterimol/B3: 7.4884
  Sterimol/B4: 9.93467  Sterimol/L: 17.0312 
 
 Surface and Volume Properties
  Accessible surface: 929.251  Positive charged surface: 679.255  Negative charged surface: 249.996  Volume: 718.875
  Hydrophobic surface: 724.049  Hydrophilic surface: 205.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.