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PUBCHEM-ZINC06068213

 MMsINC code: MMs03521147
Type: Neutral
Formula: C5H13NO2
SMILES:   O(CC[N+]([O-])(C)C)C
InChI:   InChI=1/C5H13NO2/c1-6(2,7)4-5-8-3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.03564  SlogP: 0.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178455  Sterimol/B1: 2.18666  Sterimol/B2: 2.6207  Sterimol/B3: 3.77846
  Sterimol/B4: 4.71118  Sterimol/L: 9.68341 
 
 Surface and Volume Properties
  Accessible surface: 311.76  Positive charged surface: 283.296  Negative charged surface: 28.4634  Volume: 129.375
  Hydrophobic surface: 283.296  Hydrophilic surface: 28.464
 
 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.