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MAYBRIDGE-ZINC04336226

 MMsINC code: MMs02168516
Type: Neutral
Formula: C10H17NO
SMILES:   O\N=C\1/C(C2CC/1(CC2)C)(C)C
InChI:   InChI=1/C10H17NO/c1-9(2)7-4-5-10(3,6-7)8(9)11-12/h7,12H,4-6H2,1-3H3/b11-8+/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=72.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.27359  SlogP: 2.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444832  Sterimol/B1: 2.32967  Sterimol/B2: 4.34185  Sterimol/B3: 4.40513
  Sterimol/B4: 4.85312  Sterimol/L: 8.95573 
 
 Surface and Volume Properties
  Accessible surface: 357.182  Positive charged surface: 257.455  Negative charged surface: 99.7268  Volume: 180.625
  Hydrophobic surface: 248.876  Hydrophilic surface: 108.306
 
 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.