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PUBCHEM-ZINC05374348

 MMsINC code: MMs03250226
Type: Ionized
Formula: C9H15O4-
SMILES:   O(CCO)C1(CCCCC1)C(=O)[O-]
InChI:   InChI=1/C9H16O4/c10-6-7-13-9(8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.25807  SlogP: -0.5519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264091  Sterimol/B1: 3.08986  Sterimol/B2: 3.18069  Sterimol/B3: 4.24565
  Sterimol/B4: 4.39563  Sterimol/L: 10.4047 
 
 Surface and Volume Properties
  Accessible surface: 365.336  Positive charged surface: 261.898  Negative charged surface: 103.438  Volume: 177.75
  Hydrophobic surface: 277.755  Hydrophilic surface: 87.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03250225
PUBCHEM-ZINC05374348