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IBS-ZINC00490526

 MMsINC code: MMs01738204
Type: Neutral
Formula: C13H15NO2
SMILES:   O1c2c(OC1)cc1NC(C=C(c1c2)C)(C)C
InChI:   InChI=1/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=60.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.74948  SlogP: 3.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999168  Sterimol/B1: 1.969  Sterimol/B2: 2.97315  Sterimol/B3: 3.67557
  Sterimol/B4: 7.02878  Sterimol/L: 13.0017 
 
 Surface and Volume Properties
  Accessible surface: 423.123  Positive charged surface: 294.96  Negative charged surface: 128.164  Volume: 216.875
  Hydrophobic surface: 308.839  Hydrophilic surface: 114.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.