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PUBCHEM-ZINC06416490

 MMsINC code: MMs03717577
Type: Neutral
Formula: C5H9O2-
SMILES:   O(C(=O)C(C)[CH2-])C
InChI:   InChI=1/C5H9O2/c1-4(2)5(6)7-3/h4H,1H2,2-3H3/q-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.125 g/mol  logS: -0.25886  SlogP: 0.62959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10945  Sterimol/B1: 2.47279  Sterimol/B2: 2.58487  Sterimol/B3: 3.12211
  Sterimol/B4: 4.25413  Sterimol/L: 9.49451 
 
 Surface and Volume Properties
  Accessible surface: 289.918  Positive charged surface: 172.504  Negative charged surface: 117.414  Volume: 108.875
  Hydrophobic surface: 200.652  Hydrophilic surface: 89.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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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Ions/Tautomers related molecules: no related molecules available.