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CHEMBRIDGE-ZINC02982365

 MMsINC code: MMs00744875
Type: Ionized
Formula: C20H15N2O6-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C/1\C(=O)N(c2ccccc2)C(=O)NC\1=O
InChI:   InChI=1/C20H16N2O6/c1-12(19(25)26)28-15-9-7-13(8-10-15)11-16-17(23)21-20(27)22(18(16)24)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,26)(H,21,23,27)/p-1/b16-11+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.348 g/mol  logS: -5.16285  SlogP: 0.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357643  Sterimol/B1: 2.63832  Sterimol/B2: 3.2641  Sterimol/B3: 4.89143
  Sterimol/B4: 5.20734  Sterimol/L: 19.5312 
 
 Surface and Volume Properties
  Accessible surface: 620.404  Positive charged surface: 325.829  Negative charged surface: 294.575  Volume: 337.875
  Hydrophobic surface: 381.748  Hydrophilic surface: 238.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00744874
CHEMBRIDGE-ZINC02982365