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PUBCHEM-ZINC06020552

 MMsINC code: MMs03495640
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(CCCCCC(=O)[O-])C
InChI:   InChI=1/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.11807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -0.97395  SlogP: 0.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501213  Sterimol/B1: 2.3264  Sterimol/B2: 2.53859  Sterimol/B3: 2.7958
  Sterimol/B4: 3.85967  Sterimol/L: 14.1028 
 
 Surface and Volume Properties
  Accessible surface: 387.315  Positive charged surface: 260.922  Negative charged surface: 126.393  Volume: 168.375
  Hydrophobic surface: 227.493  Hydrophilic surface: 159.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03495639
PUBCHEM-ZINC06020552