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NCID-ZINC01759075

 MMsINC code: MMs02366338
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)=16.0859 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: 0.0930018  Sterimol/B1: 2.62425  Sterimol/B2: 3.17391  Sterimol/B3: 3.35791
  Sterimol/B4: 3.91647  Sterimol/L: 12.2388 
 
 Surface and Volume Properties
  Accessible surface: 351.418  Positive charged surface: 267.172  Negative charged surface: 84.2463  Volume: 155.25
  Hydrophobic surface: 223.013  Hydrophilic surface: 128.405
 
 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


MMs02366339
NCID-ZINC01759075