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NCID-ZINC01759071

 MMsINC code: MMs02366330
Type: Neutral
Formula: C6H15NO
SMILES:   OC(C(C)C)C(N)C
InChI:   InChI=1/C6H15NO/c1-4(2)6(8)5(3)7/h4-6,8H,7H2,1-3H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.13732  SlogP: 0.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243591  Sterimol/B1: 2.73233  Sterimol/B2: 3.22064  Sterimol/B3: 3.4558
  Sterimol/B4: 4.45191  Sterimol/L: 9.60813 
 
 Surface and Volume Properties
  Accessible surface: 311.128  Positive charged surface: 228.759  Negative charged surface: 82.3695  Volume: 136.375
  Hydrophobic surface: 174.364  Hydrophilic surface: 136.764
 
 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


MMs02366331
NCID-ZINC01759071