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AURORAFEINCHEMIE-ZINC04521301

 MMsINC code: MMs00469847
Type: Neutral
Formula: C10H17NO
SMILES:   O\N=C\1/CC2CCC/1(C)C2(C)C
InChI:   InChI=1/C10H17NO/c1-9(2)7-4-5-10(9,3)8(6-7)11-12/h7,12H,4-6H2,1-3H3/b11-8-/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=76.5584 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: 0.602896  Sterimol/B1: 2.11404  Sterimol/B2: 2.62095  Sterimol/B3: 5.29621
  Sterimol/B4: 5.6171  Sterimol/L: 9.85362 
 
 Surface and Volume Properties
  Accessible surface: 355.022  Positive charged surface: 248.491  Negative charged surface: 106.531  Volume: 180.375
  Hydrophobic surface: 240.14  Hydrophilic surface: 114.882
 
 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.