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CHEMDIV-ZINC06917832

 MMsINC code: MMs01062032
Type: Neutral
Formula: C18H12N2O5
SMILES:   O1c2cc(OC)ccc2C=C(c2[nH]c3cc(ccc3n2)C(O)=O)C1=O
InChI:   InChI=1/C18H12N2O5/c1-24-11-4-2-9-6-12(18(23)25-15(9)8-11)16-19-13-5-3-10(17(21)22)7-14(13)20-16/h2-8H,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.303 g/mol  logS: -4.81979  SlogP: 2.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00290616  Sterimol/B1: 2.43306  Sterimol/B2: 2.48113  Sterimol/B3: 4.0052
  Sterimol/B4: 4.80816  Sterimol/L: 20.3306 
 
 Surface and Volume Properties
  Accessible surface: 562.637  Positive charged surface: 333.546  Negative charged surface: 229.09  Volume: 292
  Hydrophobic surface: 368.066  Hydrophilic surface: 194.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01062033
CHEMDIV-ZINC06917832