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PUBCHEM-ZINC06397876

 MMsINC code: MMs03706828
Type: Neutral
Formula: C6H13NO
SMILES:   O=CC(N)CCCC
InChI:   InChI=1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.87387  SlogP: 0.7028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100122  Sterimol/B1: 2.88079  Sterimol/B2: 3.01674  Sterimol/B3: 3.17199
  Sterimol/B4: 3.52365  Sterimol/L: 11.2188 
 
 Surface and Volume Properties
  Accessible surface: 319.417  Positive charged surface: 244.223  Negative charged surface: 75.1949  Volume: 130.5
  Hydrophobic surface: 188.691  Hydrophilic surface: 130.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03706829
PUBCHEM-ZINC06397876