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NCID-ZINC01603471

 MMsINC code: MMs02256135
Type: Neutral
Formula: C10H21NO
SMILES:   O=CNCCC(CC(C)(C)C)C
InChI:   InChI=1/C10H21NO/c1-9(5-6-11-8-12)7-10(2,3)4/h8-9H,5-7H2,1-4H3,(H,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=51.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -3.27969  SlogP: 2.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122208  Sterimol/B1: 2.06918  Sterimol/B2: 2.69953  Sterimol/B3: 3.98356
  Sterimol/B4: 5.06852  Sterimol/L: 13.3924 
 
 Surface and Volume Properties
  Accessible surface: 404.591  Positive charged surface: 298.465  Negative charged surface: 106.126  Volume: 197.625
  Hydrophobic surface: 248.67  Hydrophilic surface: 155.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.