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PUBCHEM-ZINC06037707

 MMsINC code: MMs03507776
Type: Ionized
Formula: C14H17O3-
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)/p-1/t8-,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.287 g/mol  logS: -3.14822  SlogP: 1.2441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19598  Sterimol/B1: 2.37002  Sterimol/B2: 2.9211  Sterimol/B3: 4.21248
  Sterimol/B4: 7.28826  Sterimol/L: 12.0778 
 
 Surface and Volume Properties
  Accessible surface: 433.916  Positive charged surface: 255.189  Negative charged surface: 178.727  Volume: 231.125
  Hydrophobic surface: 257.359  Hydrophilic surface: 176.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03507775
PUBCHEM-ZINC06037707