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PUBCHEM-ZINC06439101

 MMsINC code: MMs03729641
Type: Neutral
Formula: C6H11O2-
SMILES:   O(C(=O)CC[CH2-])CC
InChI:   InChI=1/C6H11O2/c1-3-5-6(7)8-4-2/h1,3-5H2,2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.06618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.152 g/mol  logS: -0.26622  SlogP: 1.16379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455019  Sterimol/B1: 2.34593  Sterimol/B2: 2.53429  Sterimol/B3: 2.5811
  Sterimol/B4: 3.61582  Sterimol/L: 12.1052 
 
 Surface and Volume Properties
  Accessible surface: 327.495  Positive charged surface: 185.435  Negative charged surface: 142.06  Volume: 128
  Hydrophobic surface: 225.834  Hydrophilic surface: 101.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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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Ions/Tautomers related molecules: no related molecules available.