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NCID-ZINC04786906

 MMsINC code: MMs02406133
Type: Neutral
Formula: C5H9NO2
SMILES:   OC1CCCNC1=O
InChI:   InChI=1/C5H9NO2/c7-4-2-1-3-6-5(4)8/h4,7H,1-3H2,(H,6,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.11295  SlogP: -0.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189013  Sterimol/B1: 2.56952  Sterimol/B2: 2.85739  Sterimol/B3: 3.20704
  Sterimol/B4: 4.67767  Sterimol/L: 8.43522 
 
 Surface and Volume Properties
  Accessible surface: 275.214  Positive charged surface: 206.009  Negative charged surface: 69.2044  Volume: 108
  Hydrophobic surface: 156.199  Hydrophilic surface: 119.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.