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PUBCHEM-ZINC03022590

 MMsINC code: MMs02981499
Type: Ionized
Formula: C20H16NO4-
SMILES:   O=C(c1ccc(cc1)C(=O)[O-])c1ccc(NC(=O)\C=C\C=C\C)cc1
InChI:   InChI=1/C20H17NO4/c1-2-3-4-5-18(22)21-17-12-10-15(11-13-17)19(23)14-6-8-16(9-7-14)20(24)25/h2-13H,1H3,(H,21,22)(H,24,25)/p-1/b3-2+,5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.351 g/mol  logS: -5.84898  SlogP: 2.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181829  Sterimol/B1: 3.03167  Sterimol/B2: 3.11331  Sterimol/B3: 4.22276
  Sterimol/B4: 5.94993  Sterimol/L: 21.5025 
 
 Surface and Volume Properties
  Accessible surface: 625.346  Positive charged surface: 305.365  Negative charged surface: 319.981  Volume: 326.875
  Hydrophobic surface: 438.957  Hydrophilic surface: 186.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02981498
PUBCHEM-ZINC03022590