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NCID-ZINC01565875

 MMsINC code: MMs02227332
Type: Neutral
Formula: C6H13NO2
SMILES:   O1CC[N+]([O-])(CC1)CC
InChI:   InChI=1/C6H13NO2/c1-2-7(8)3-5-9-6-4-7/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.44041  SlogP: 0.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190613  Sterimol/B1: 3.22529  Sterimol/B2: 3.23094  Sterimol/B3: 3.75254
  Sterimol/B4: 3.90819  Sterimol/L: 9.52749 
 
 Surface and Volume Properties
  Accessible surface: 300.388  Positive charged surface: 245.361  Negative charged surface: 55.0273  Volume: 133.875
  Hydrophobic surface: 245.361  Hydrophilic surface: 55.027
 
 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.