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NCID-ZINC01600745

 MMsINC code: MMs02253831
Type: Neutral
Formula: C20H20O2
SMILES:   OC(=O)Cc1c2c(c3c(cc2)c(ccc3C)C)c(cc1)CC
InChI:   InChI=1/C20H20O2/c1-4-14-7-8-15(11-18(21)22)17-10-9-16-12(2)5-6-13(3)19(16)20(14)17/h5-10H,4,11H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.378 g/mol  logS: -7.10849  SlogP: 4.79928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253983  Sterimol/B1: 2.16035  Sterimol/B2: 2.27831  Sterimol/B3: 6.44584
  Sterimol/B4: 8.34816  Sterimol/L: 12.898 
 
 Surface and Volume Properties
  Accessible surface: 525.845  Positive charged surface: 326.426  Negative charged surface: 193.836  Volume: 297.625
  Hydrophobic surface: 414.189  Hydrophilic surface: 111.656
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02253832
NCID-ZINC01600745