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CHEMBRIDGE-ZINC05023522

 MMsINC code: MMs00828302
Type: Neutral
Formula: C17H11NO6
SMILES:   O=C1N(c2cc(ccc2C)C(O)=O)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C17H11NO6/c1-8-2-3-10(17(23)24)7-13(8)18-14(19)11-5-4-9(16(21)22)6-12(11)15(18)20/h2-7H,1H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.276 g/mol  logS: -3.85786  SlogP: 2.19202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816754  Sterimol/B1: 2.32587  Sterimol/B2: 3.69612  Sterimol/B3: 4.45742
  Sterimol/B4: 7.55469  Sterimol/L: 16.7788 
 
 Surface and Volume Properties
  Accessible surface: 528.332  Positive charged surface: 263.751  Negative charged surface: 264.581  Volume: 277.125
  Hydrophobic surface: 270.123  Hydrophilic surface: 258.209
 
 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


MMs00828303
CHEMBRIDGE-ZINC05023522