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CHEMBLOCK-ZINC04344136

 MMsINC code: MMs00548459
Type: Neutral
Formula: C15H18N2O3
SMILES:   o1nc(cc1C(NC(=O)C)(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O3/c1-10(18)16-15(2,3)14-9-13(17-20-14)11-5-7-12(19-4)8-6-11/h5-9H,1-4H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.43762  SlogP: 3.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030637  Sterimol/B1: 3.21731  Sterimol/B2: 3.62199  Sterimol/B3: 3.62659
  Sterimol/B4: 4.68792  Sterimol/L: 18.0633 
 
 Surface and Volume Properties
  Accessible surface: 524.085  Positive charged surface: 330.969  Negative charged surface: 193.116  Volume: 269.375
  Hydrophobic surface: 413.253  Hydrophilic surface: 110.832
 
 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.