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AURORAFEINCHEMIE-ZINC00543330

MMsINC code: MMs00447558

Type: Neutral
Formula: C17H18N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccccc1C)Cc1ccccc1
InChI:   InChI=1/C17H18N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.41387  SlogP: 2.81239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112981  Sterimol/B1: 2.52877  Sterimol/B2: 3.26591  Sterimol/B3: 5.16894
  Sterimol/B4: 8.29918  Sterimol/L: 13.9378 
 
 Surface and Volume Properties
  Accessible surface: 550.149  Positive charged surface: 314.894  Negative charged surface: 235.256  Volume: 290.625
  Hydrophobic surface: 428.749  Hydrophilic surface: 121.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00447559
AURORAFEINCHEMIE-ZINC00543330