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ACROSORGANICS-ZINC00157080

 MMsINC code: MMs00005554
Type: Neutral
Formula: C5H11NO2
SMILES:   O1CC[N+]([O-])(CC1)C
InChI:   InChI=1/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.1132  SlogP: -0.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260069  Sterimol/B1: 2.8801  Sterimol/B2: 3.52821  Sterimol/B3: 3.57434
  Sterimol/B4: 3.57537  Sterimol/L: 7.88382 
 
 Surface and Volume Properties
  Accessible surface: 279.817  Positive charged surface: 241.63  Negative charged surface: 38.1872  Volume: 118
  Hydrophobic surface: 241.63  Hydrophilic surface: 38.187
 
 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.