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PUBCHEM-ZINC05188130

 MMsINC code: MMs03221747
Type: Ionized
Formula: C12H17O3-
SMILES:   O=C1CCC=C1CCCCCCC(=O)[O-]
InChI:   InChI=1/C12H18O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h7H,1-6,8-9H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.67638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.265 g/mol  logS: -2.11754  SlogP: 1.3662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047899  Sterimol/B1: 2.53229  Sterimol/B2: 3.27854  Sterimol/B3: 3.63971
  Sterimol/B4: 3.8982  Sterimol/L: 16.1085 
 
 Surface and Volume Properties
  Accessible surface: 463.273  Positive charged surface: 300.339  Negative charged surface: 162.934  Volume: 215.25
  Hydrophobic surface: 310.698  Hydrophilic surface: 152.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03221746
PUBCHEM-ZINC05188130