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PUBCHEM-ZINC06037707

 MMsINC code: MMs03507775
Type: Neutral
Formula: C14H18O3
SMILES:   O=C1CC2C(CC(CCC2C)C(C(O)=O)=C)=C1
InChI:   InChI=1/C14H18O3/c1-8-3-4-10(9(2)14(16)17)5-11-6-12(15)7-13(8)11/h6,8,10,13H,2-5,7H2,1H3,(H,16,17)/t8-,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.88777  SlogP: 2.5788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203579  Sterimol/B1: 2.13286  Sterimol/B2: 2.85457  Sterimol/B3: 4.2044
  Sterimol/B4: 6.83171  Sterimol/L: 11.9076 
 
 Surface and Volume Properties
  Accessible surface: 426.902  Positive charged surface: 267.508  Negative charged surface: 159.395  Volume: 231.375
  Hydrophobic surface: 248.029  Hydrophilic surface: 178.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03507776
PUBCHEM-ZINC06037707