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NCID-ZINC01716672

 MMsINC code: MMs02342247
Type: Neutral
Formula: C6H15NO
SMILES:   OC(N)CC(CC)C
InChI:   InChI=1/C6H15NO/c1-3-5(2)4-6(7)8/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.65716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -1.03473  SlogP: 0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15488  Sterimol/B1: 2.3006  Sterimol/B2: 3.09582  Sterimol/B3: 3.10769
  Sterimol/B4: 5.10095  Sterimol/L: 9.75373 
 
 Surface and Volume Properties
  Accessible surface: 321.248  Positive charged surface: 243.161  Negative charged surface: 78.0863  Volume: 136.125
  Hydrophobic surface: 173.303  Hydrophilic surface: 147.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.