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ASINEX-ZINC04838138

 MMsINC code: MMs00376536
Type: Neutral
Formula: C16H11NO5
SMILES:   Oc1ccc(cc1N1C(=O)c2c(ccc(c2)C(O)=O)C1=O)C
InChI:   InChI=1/C16H11NO5/c1-8-2-5-13(18)12(6-8)17-14(19)10-4-3-9(16(21)22)7-11(10)15(17)20/h2-7,18H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.266 g/mol  logS: -3.83996  SlogP: 2.19942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877425  Sterimol/B1: 2.25257  Sterimol/B2: 3.57796  Sterimol/B3: 4.59908
  Sterimol/B4: 6.37023  Sterimol/L: 16.0072 
 
 Surface and Volume Properties
  Accessible surface: 508.076  Positive charged surface: 267.019  Negative charged surface: 241.057  Volume: 259.5
  Hydrophobic surface: 300.873  Hydrophilic surface: 207.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00376537
ASINEX-ZINC04838138