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NCID-ZINC04802419

 MMsINC code: MMs02407519
Type: Neutral
Formula: C37H52O2
SMILES:   Oc1c(cc(cc1C(CC(C)(C)C)(C)C)C)C(c1cc(cc(C(CC(C)(C)C)(C)C)c1O
)C)c1ccccc1
InChI:   InChI=1/C37H52O2/c1-24-18-27(32(38)29(20-24)36(9,10)22-34(3,4)5)31(26-16-14-13-15-17-26)28-19-25(2)21-30(33(28)39)37(11,12)23-35(6,7)8/h13-21,31,38-39H,22-23H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=615.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.821 g/mol  logS: -12.5882  SlogP: 10.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134934  Sterimol/B1: 2.28382  Sterimol/B2: 6.18334  Sterimol/B3: 7.2172
  Sterimol/B4: 8.01635  Sterimol/L: 19.3675 
 
 Surface and Volume Properties
  Accessible surface: 853.254  Positive charged surface: 548.586  Negative charged surface: 304.668  Volume: 567.625
  Hydrophobic surface: 672.634  Hydrophilic surface: 180.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.