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CHEMBLOCK-ZINC04222984

 MMsINC code: MMs00546781
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N)CC1CC=C(C)C1(C)C
InChI:   InChI=1/C10H17NO/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H2,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -2.23359  SlogP: 1.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287144  Sterimol/B1: 2.27361  Sterimol/B2: 3.64793  Sterimol/B3: 4.58356
  Sterimol/B4: 5.02665  Sterimol/L: 11.2183 
 
 Surface and Volume Properties
  Accessible surface: 372.288  Positive charged surface: 260.6  Negative charged surface: 111.688  Volume: 184
  Hydrophobic surface: 222.99  Hydrophilic surface: 149.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.