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NCID-ZINC01759076

 MMsINC code: MMs02366340
Type: Neutral
Formula: C7H17NO
SMILES:   OC(C(N)CC)CCC
InChI:   InChI=1/C7H17NO/c1-3-5-7(9)6(8)4-2/h6-7,9H,3-5,8H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=15.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.65254  SlogP: 0.8847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112884  Sterimol/B1: 2.71441  Sterimol/B2: 3.18738  Sterimol/B3: 3.35846
  Sterimol/B4: 3.57932  Sterimol/L: 12.2416 
 
 Surface and Volume Properties
  Accessible surface: 349.074  Positive charged surface: 265.897  Negative charged surface: 83.1765  Volume: 154.375
  Hydrophobic surface: 232.111  Hydrophilic surface: 116.963
 
 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


MMs02366341
NCID-ZINC01759076