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PUBCHEM-ZINC02980754

 MMsINC code: MMs02973069
Type: Neutral
Formula: C24H18N2O4
SMILES:   Oc1c(c2c(cc1C(O)=O)cccc2)C(NC(=O)c1cccnc1)c1ccccc1
InChI:   InChI=1/C24H18N2O4/c27-22-19(24(29)30)13-16-9-4-5-11-18(16)20(22)21(15-7-2-1-3-8-15)26-23(28)17-10-6-12-25-14-17/h1-14,21,27H,(H,26,28)(H,29,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -5.294  SlogP: 4.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34312  Sterimol/B1: 2.61487  Sterimol/B2: 2.70111  Sterimol/B3: 7.71239
  Sterimol/B4: 9.31734  Sterimol/L: 15.1568 
 
 Surface and Volume Properties
  Accessible surface: 628.718  Positive charged surface: 359.501  Negative charged surface: 260.173  Volume: 368.125
  Hydrophobic surface: 482.067  Hydrophilic surface: 146.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02973070
PUBCHEM-ZINC02980754