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NCID-ZINC01634243

 MMsINC code: MMs02278309
Type: Neutral
Formula: C5H9NO2
SMILES:   O(CC)C(=O)N1CC1
InChI:   InChI=1/C5H9NO2/c1-2-8-5(7)6-3-4-6/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.20999  SlogP: 0.4585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579678  Sterimol/B1: 2.40938  Sterimol/B2: 2.41168  Sterimol/B3: 2.5365
  Sterimol/B4: 4.19903  Sterimol/L: 10.6169 
 
 Surface and Volume Properties
  Accessible surface: 315.917  Positive charged surface: 213.862  Negative charged surface: 102.055  Volume: 118.25
  Hydrophobic surface: 240.833  Hydrophilic surface: 75.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.