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PUBCHEM-ZINC03642226

 MMsINC code: MMs03031707
Type: Neutral
Formula: C18H22O2
SMILES:   O(C)c1cc2CCC3C4C(CCC3c2cc1)C(=O)CC4
InChI:   InChI=1/C18H22O2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)6-7-17-16(15)8-9-18(17)19/h3,5,10,14-17H,2,4,6-9H2,1H3/t14-,15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.372 g/mol  logS: -4.32314  SlogP: 3.73027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906252  Sterimol/B1: 3.39872  Sterimol/B2: 3.87322  Sterimol/B3: 4.3128
  Sterimol/B4: 4.96106  Sterimol/L: 14.6836 
 
 Surface and Volume Properties
  Accessible surface: 486.765  Positive charged surface: 353.16  Negative charged surface: 133.605  Volume: 274.625
  Hydrophobic surface: 439.023  Hydrophilic surface: 47.742
 
 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.