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PUBCHEM-ZINC06578513

 MMsINC code: MMs03806073
Type: Tautomer
Formula: C15H13NO3
SMILES:   Oc1ccc(N/C(/O)=C\C(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H13NO3/c17-13-8-6-12(7-9-13)16-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,16-17,19H/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -3.1545  SlogP: 3.0864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062956  Sterimol/B1: 2.82729  Sterimol/B2: 3.57733  Sterimol/B3: 3.86943
  Sterimol/B4: 4.91744  Sterimol/L: 15.7865 
 
 Surface and Volume Properties
  Accessible surface: 478.535  Positive charged surface: 267.402  Negative charged surface: 211.133  Volume: 240.75
  Hydrophobic surface: 352.457  Hydrophilic surface: 126.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs03806072
PUBCHEM-ZINC06578513