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CHEMBRIDGE-ZINC01130306

 MMsINC code: MMs00666939
Type: Tautomer
Formula: C23H16N2O5
SMILES:   o1cccc1CN1C(\C(=C(\O)/c2oc3c(c2)cccc3)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H16N2O5/c26-21(18-11-14-5-1-2-8-17(14)30-18)19-20(15-6-3-9-24-12-15)25(23(28)22(19)27)13-16-7-4-10-29-16/h1-12,20,26H,13H2/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.39 g/mol  logS: -5.72218  SlogP: 4.4046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12443  Sterimol/B1: 3.76367  Sterimol/B2: 4.52925  Sterimol/B3: 5.05228
  Sterimol/B4: 7.87499  Sterimol/L: 16.7209 
 
 Surface and Volume Properties
  Accessible surface: 634.628  Positive charged surface: 342.069  Negative charged surface: 287.281  Volume: 361.625
  Hydrophobic surface: 510.79  Hydrophilic surface: 123.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00666936
CHEMBRIDGE-ZINC01130306