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PUBCHEM-ZINC06397950

 MMsINC code: MMs03706868
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-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9574 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: 0.104836  Sterimol/B1: 2.91322  Sterimol/B2: 3.03018  Sterimol/B3: 3.33419
  Sterimol/B4: 3.34082  Sterimol/L: 11.2176 
 
 Surface and Volume Properties
  Accessible surface: 316.751  Positive charged surface: 235.749  Negative charged surface: 81.0018  Volume: 130.75
  Hydrophobic surface: 185.387  Hydrophilic surface: 131.364
 
 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


MMs03706869
PUBCHEM-ZINC06397950