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CHEMDIV-ZINC02290007

 MMsINC code: MMs00873118
Type: Neutral
Formula: C12H17NO2
SMILES:   Oc1nc(cc(C)c1C(=O)CCCC)C
InChI:   InChI=1/C12H17NO2/c1-4-5-6-10(14)11-8(2)7-9(3)13-12(11)15/h7H,4-6H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=37.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.40784  SlogP: 2.77694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581444  Sterimol/B1: 2.97508  Sterimol/B2: 3.84435  Sterimol/B3: 4.39044
  Sterimol/B4: 4.54571  Sterimol/L: 14.6604 
 
 Surface and Volume Properties
  Accessible surface: 448.779  Positive charged surface: 301.228  Negative charged surface: 147.552  Volume: 216.875
  Hydrophobic surface: 335.453  Hydrophilic surface: 113.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.