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ASINEX-ZINC00051352

 MMsINC code: MMs00065189
Type: Neutral
Formula: C13H15NO2
SMILES:   O(C)c1c2c(nc(cc2C)C)c(OC)cc1
InChI:   InChI=1/C13H15NO2/c1-8-7-9(2)14-13-11(16-4)6-5-10(15-3)12(8)13/h5-7H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.86149  SlogP: 2.86884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327957  Sterimol/B1: 2.07436  Sterimol/B2: 2.50576  Sterimol/B3: 2.52655
  Sterimol/B4: 9.58961  Sterimol/L: 11.2978 
 
 Surface and Volume Properties
  Accessible surface: 434.81  Positive charged surface: 328.15  Negative charged surface: 101.653  Volume: 219.25
  Hydrophobic surface: 411.61  Hydrophilic surface: 23.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.