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PUBCHEM-ZINC02041889

 MMsINC code: MMs02863303
Type: Neutral
Formula: C6H15NO
SMILES:   OCCN(CCC)C
InChI:   InChI=1/C6H15NO/c1-3-4-7(2)5-6-8/h8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.18513  SlogP: 0.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160668  Sterimol/B1: 2.52346  Sterimol/B2: 2.95704  Sterimol/B3: 3.11583
  Sterimol/B4: 4.93124  Sterimol/L: 10.0154 
 
 Surface and Volume Properties
  Accessible surface: 330.478  Positive charged surface: 284.548  Negative charged surface: 45.9304  Volume: 139.125
  Hydrophobic surface: 255.763  Hydrophilic surface: 74.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02863304
PUBCHEM-ZINC02041889