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NCID-ZINC05741698

 MMsINC code: MMs02492962
Type: Neutral
Formula: C10H17NO
SMILES:   O\N=C/1\CC2CC\1(CC2(C)C)C
InChI:   InChI=1/C10H17NO/c1-9(2)6-10(3)5-7(9)4-8(10)11-12/h7,12H,4-6H2,1-3H3/b11-8-/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=79.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.90049  SlogP: 2.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317591  Sterimol/B1: 2.46535  Sterimol/B2: 2.46795  Sterimol/B3: 4.60361
  Sterimol/B4: 5.22798  Sterimol/L: 10.2532 
 
 Surface and Volume Properties
  Accessible surface: 360.604  Positive charged surface: 255.542  Negative charged surface: 105.062  Volume: 178.625
  Hydrophobic surface: 240.546  Hydrophilic surface: 120.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.