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PUBCHEM-ZINC06499912

 MMsINC code: MMs03769355
Type: Neutral
Formula: C19H23FO2
SMILES:   FCC1(O)CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C
InChI:   InChI=1/C19H23FO2/c1-18-8-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(18)7-9-19(18,22)11-20/h6,8,10,16-17,22H,2-5,7,9,11H2,1H3/t16-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.389 g/mol  logS: -3.16711  SlogP: 3.669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15659  Sterimol/B1: 2.15841  Sterimol/B2: 4.16159  Sterimol/B3: 4.75874
  Sterimol/B4: 5.92394  Sterimol/L: 14.2292 
 
 Surface and Volume Properties
  Accessible surface: 490.75  Positive charged surface: 325.694  Negative charged surface: 165.056  Volume: 291.5
  Hydrophobic surface: 362.667  Hydrophilic surface: 128.083
 
 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.