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PUBCHEM-ZINC05157439

 MMsINC code: MMs03213892
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1NCC(C1)=C
InChI:   InChI=1/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: 0.1101  SlogP: -0.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952945  Sterimol/B1: 2.5646  Sterimol/B2: 2.85839  Sterimol/B3: 2.94332
  Sterimol/B4: 4.50222  Sterimol/L: 10.2958 
 
 Surface and Volume Properties
  Accessible surface: 308.693  Positive charged surface: 205.41  Negative charged surface: 103.283  Volume: 124.75
  Hydrophobic surface: 133.946  Hydrophilic surface: 174.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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.