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PUBCHEM-ZINC05759774

 MMsINC code: MMs03373444
Type: Neutral
Formula: C6H13NO
SMILES:   O=CC(N)CC(C)C
InChI:   InChI=1/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.87387  SlogP: 0.5587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280057  Sterimol/B1: 2.52738  Sterimol/B2: 3.14107  Sterimol/B3: 3.64186
  Sterimol/B4: 4.47371  Sterimol/L: 9.95538 
 
 Surface and Volume Properties
  Accessible surface: 309.758  Positive charged surface: 219.398  Negative charged surface: 90.3605  Volume: 130.375
  Hydrophobic surface: 158.622  Hydrophilic surface: 151.136
 
 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


MMs03373445
PUBCHEM-ZINC05759774