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PUBCHEM-ZINC06293222

 MMsINC code: MMs03660719
Type: Ionized
Formula: C7H9O4-
SMILES:   OC1CCC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.145 g/mol  logS: -0.16642  SlogP: -1.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165675  Sterimol/B1: 2.40476  Sterimol/B2: 2.8442  Sterimol/B3: 3.0369
  Sterimol/B4: 5.23712  Sterimol/L: 9.93877 
 
 Surface and Volume Properties
  Accessible surface: 311.443  Positive charged surface: 179.507  Negative charged surface: 131.936  Volume: 138
  Hydrophobic surface: 144.426  Hydrophilic surface: 167.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03660718
PUBCHEM-ZINC06293222