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PUBCHEM-ZINC05849805

 MMsINC code: MMs03416076
Type: Neutral
Formula: C5H8NO2-
SMILES:   OC(=O)C1[N-]CCC1
InChI:   InChI=1/C5H8NO2/c7-5(8)4-2-1-3-6-4/h4H,1-3H2,(H,7,8)/q-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.124 g/mol  logS: 0.06991  SlogP: 0.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186873  Sterimol/B1: 2.48734  Sterimol/B2: 2.57267  Sterimol/B3: 3.54524
  Sterimol/B4: 4.0905  Sterimol/L: 8.94501 
 
 Surface and Volume Properties
  Accessible surface: 282.07  Positive charged surface: 179.422  Negative charged surface: 102.648  Volume: 109.625
  Hydrophobic surface: 169.151  Hydrophilic surface: 112.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.