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NCID-ZINC01622067

 MMsINC code: MMs02269881
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(C(CCC)C)CC
InChI:   InChI=1/C9H19NO/c1-4-6-7(3)8(5-2)9(10)11/h7-8H,4-6H2,1-3H3,(H2,10,11)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=20.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 1.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176036  Sterimol/B1: 2.89616  Sterimol/B2: 3.59028  Sterimol/B3: 4.17409
  Sterimol/B4: 4.46502  Sterimol/L: 11.0878 
 
 Surface and Volume Properties
  Accessible surface: 378.341  Positive charged surface: 272.244  Negative charged surface: 106.097  Volume: 181.75
  Hydrophobic surface: 232.201  Hydrophilic surface: 146.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.