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PUBCHEM-ZINC05849494

 MMsINC code: MMs03415893
Type: Neutral
Formula: C6H10NO2-
SMILES:   OC(=O)C1CCC[N-]C1
InChI:   InChI=1/C6H10NO2/c8-6(9)5-2-1-3-7-4-5/h5H,1-4H2,(H,8,9)/q-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.84291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.151 g/mol  logS: 0.31343  SlogP: 0.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148043  Sterimol/B1: 2.70913  Sterimol/B2: 2.83786  Sterimol/B3: 3.0255
  Sterimol/B4: 4.43926  Sterimol/L: 9.82926 
 
 Surface and Volume Properties
  Accessible surface: 295.053  Positive charged surface: 194.345  Negative charged surface: 100.707  Volume: 125.875
  Hydrophobic surface: 185.943  Hydrophilic surface: 109.11
 
 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.