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PUBCHEM-ZINC05751001

 MMsINC code: MMs03370523
Type: Neutral
Formula: C19H22O2
SMILES:   O(C)c1cc2C=CC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C19H22O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h3-6,11,15-17H,7-10H2,1-2H3/t15-,16-,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -3.82074  SlogP: 4.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899898  Sterimol/B1: 2.13722  Sterimol/B2: 2.76336  Sterimol/B3: 5.38153
  Sterimol/B4: 6.29369  Sterimol/L: 15.7326 
 
 Surface and Volume Properties
  Accessible surface: 500.889  Positive charged surface: 341.723  Negative charged surface: 159.166  Volume: 288
  Hydrophobic surface: 424.134  Hydrophilic surface: 76.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.