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PUBCHEM-ZINC06500099

 MMsINC code: MMs03769563
Type: Neutral
Formula: C18H21FO2
SMILES:   Fc1c2CCC3C4CCC(=O)C4(CCC3c2ccc1O)C
InChI:   InChI=1/C18H21FO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.362 g/mol  logS: -4.09411  SlogP: 3.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980999  Sterimol/B1: 1.969  Sterimol/B2: 3.61765  Sterimol/B3: 4.8215
  Sterimol/B4: 5.19753  Sterimol/L: 14.1125 
 
 Surface and Volume Properties
  Accessible surface: 472.175  Positive charged surface: 305.59  Negative charged surface: 166.585  Volume: 272.625
  Hydrophobic surface: 368.801  Hydrophilic surface: 103.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.