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PUBCHEM-ZINC05963484

 MMsINC code: MMs03463872
Type: Ionized
Formula: C12H19O3-
SMILES:   OC1CCC(CC(=O)[O-])C1C\C=C\CC
InChI:   InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3+/t9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.281 g/mol  logS: -2.08192  SlogP: 0.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859697  Sterimol/B1: 2.65203  Sterimol/B2: 3.67001  Sterimol/B3: 4.10419
  Sterimol/B4: 4.30792  Sterimol/L: 13.9663 
 
 Surface and Volume Properties
  Accessible surface: 434.004  Positive charged surface: 285.416  Negative charged surface: 148.588  Volume: 221
  Hydrophobic surface: 286.249  Hydrophilic surface: 147.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03463871
PUBCHEM-ZINC05963484