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PUBCHEM-ZINC02584523

 MMsINC code: MMs02904614
Type: Neutral
Formula: C6H15NO
SMILES:   [O-][N+](CC)(CC)CC
InChI:   InChI=1/C6H15NO/c1-4-7(8,5-2)6-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.80335  SlogP: 1.3607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23781  Sterimol/B1: 3.07965  Sterimol/B2: 3.28193  Sterimol/B3: 4.34632
  Sterimol/B4: 4.35799  Sterimol/L: 8.55427 
 
 Surface and Volume Properties
  Accessible surface: 309.549  Positive charged surface: 226.246  Negative charged surface: 83.3026  Volume: 136.375
  Hydrophobic surface: 226.246  Hydrophilic surface: 83.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.