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NCID-ZINC05707159

 MMsINC code: MMs02488012
Type: Neutral
Formula: C44H34O2
SMILES:   OC1(c2c(C(O)(c3c1cc(cc3)CC)c1ccccc1)c(c1c(cccc1)c2-c1ccccc1)
-c1ccccc1)c1ccccc1
InChI:   InChI=1/C44H34O2/c1-2-30-27-28-37-38(29-30)44(46,34-23-13-6-14-24-34)42-40(32-19-9-4-10-20-32)36-26-16-15-25-35(36)39(31-17-7-3-8-18-31)41(42)43(37,45)33-21-11-5-12-22-33/h3-29,45-46H,2H2,1H3/t43-,44-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=341.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.754 g/mol  logS: -14.0728  SlogP: 10.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266318  Sterimol/B1: 2.61791  Sterimol/B2: 2.84202  Sterimol/B3: 8.23159
  Sterimol/B4: 12.6799  Sterimol/L: 16.0428 
 
 Surface and Volume Properties
  Accessible surface: 795.243  Positive charged surface: 490.143  Negative charged surface: 297.187  Volume: 582.375
  Hydrophobic surface: 745.603  Hydrophilic surface: 49.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.