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PUBCHEM-ZINC04096510

 MMsINC code: MMs03089955
Type: Ionized
Formula: C7H11O4-
SMILES:   OC1CC(CCC1O)C(=O)[O-]
InChI:   InChI=1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.161 g/mol  logS: 0.04762  SlogP: -1.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160329  Sterimol/B1: 2.62217  Sterimol/B2: 2.63476  Sterimol/B3: 3.15395
  Sterimol/B4: 5.13022  Sterimol/L: 10.0535 
 
 Surface and Volume Properties
  Accessible surface: 324.224  Positive charged surface: 207.213  Negative charged surface: 117.01  Volume: 142.375
  Hydrophobic surface: 153.434  Hydrophilic surface: 170.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03089954
PUBCHEM-ZINC04096510