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NCID-ZINC05048687

 MMsINC code: MMs02432799
Type: Neutral
Formula: C19H22O2
SMILES:   OC1(CCC2c3c(CCC12C)c1c(cc(O)cc1)cc3)C
InChI:   InChI=1/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -4.46464  SlogP: 4.12627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966527  Sterimol/B1: 2.14995  Sterimol/B2: 3.08034  Sterimol/B3: 5.27618
  Sterimol/B4: 5.38474  Sterimol/L: 14.6591 
 
 Surface and Volume Properties
  Accessible surface: 485.52  Positive charged surface: 316.576  Negative charged surface: 159.346  Volume: 284.75
  Hydrophobic surface: 369.695  Hydrophilic surface: 115.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.