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NCID-ZINC01723837

 MMsINC code: MMs02347970
Type: Neutral
Formula: C30H30O2
SMILES:   OC(CC(O)(Cc1cc(C)c(cc1)C)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H30O2/c1-23-18-19-25(20-24(23)2)21-29(31,26-12-6-3-7-13-26)22-30(32,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-20,31-32H,21-22H2,1-2H3/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.568 g/mol  logS: -7.46814  SlogP: 6.68291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174226  Sterimol/B1: 3.6516  Sterimol/B2: 4.37797  Sterimol/B3: 5.78552
  Sterimol/B4: 7.81863  Sterimol/L: 16.793 
 
 Surface and Volume Properties
  Accessible surface: 686.24  Positive charged surface: 411.841  Negative charged surface: 274.399  Volume: 441.875
  Hydrophobic surface: 667.406  Hydrophilic surface: 18.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.