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ENAMINE-ZINC05304400

 MMsINC code: MMs01607370
Type: Neutral
Formula: C10H15NO
SMILES:   O\N=C\C=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C10H15NO/c1-10(2)8-4-3-7(6-11-12)9(10)5-8/h3,6,8-9,12H,4-5H2,1-2H3/b11-6+/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -2.65391  SlogP: 2.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269212  Sterimol/B1: 2.4363  Sterimol/B2: 3.70622  Sterimol/B3: 3.92637
  Sterimol/B4: 5.50174  Sterimol/L: 11.7107 
 
 Surface and Volume Properties
  Accessible surface: 367.593  Positive charged surface: 201.853  Negative charged surface: 90.5598  Volume: 175.25
  Hydrophobic surface: 230.324  Hydrophilic surface: 137.269
 
 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.