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ASINEX-ZINC05003301

 MMsINC code: MMs00432792
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)=75.7006 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: 0.321927  Sterimol/B1: 2.2958  Sterimol/B2: 2.57816  Sterimol/B3: 4.42513
  Sterimol/B4: 6.07431  Sterimol/L: 10.1546 
 
 Surface and Volume Properties
  Accessible surface: 366.209  Positive charged surface: 258.461  Negative charged surface: 107.748  Volume: 179.25
  Hydrophobic surface: 241.8  Hydrophilic surface: 124.409
 
 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.