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PUBCHEM-ZINC03000182

 MMsINC code: MMs02977989
Type: Ionized
Formula: C20H17N2O4-
SMILES:   O=C([O-])CNC(=O)/C(/NC(=O)\C=C\c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C20H18N2O4/c23-18(12-11-15-7-3-1-4-8-15)22-17(20(26)21-14-19(24)25)13-16-9-5-2-6-10-16/h1-13H,14H2,(H,21,26)(H,22,23)(H,24,25)/p-1/b12-11+,17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.366 g/mol  logS: -4.80496  SlogP: 0.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458787  Sterimol/B1: 3.463  Sterimol/B2: 3.52509  Sterimol/B3: 4.24719
  Sterimol/B4: 7.00678  Sterimol/L: 19.0096 
 
 Surface and Volume Properties
  Accessible surface: 630.626  Positive charged surface: 335.149  Negative charged surface: 295.477  Volume: 337.125
  Hydrophobic surface: 470.002  Hydrophilic surface: 160.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02977988
PUBCHEM-ZINC03000182