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ASINEX-ZINC00189947

 MMsINC code: MMs00088482
Type: Neutral
Formula: C15H9NO5
SMILES:   Oc1ccccc1N1C(=O)c2c(ccc(c2)C(O)=O)C1=O
InChI:   InChI=1/C15H9NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h1-7,17H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.239 g/mol  logS: -3.36604  SlogP: 1.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779908  Sterimol/B1: 2.4123  Sterimol/B2: 3.96926  Sterimol/B3: 4.06592
  Sterimol/B4: 5.33037  Sterimol/L: 15.9501 
 
 Surface and Volume Properties
  Accessible surface: 479.644  Positive charged surface: 242.424  Negative charged surface: 237.22  Volume: 241.875
  Hydrophobic surface: 272.479  Hydrophilic surface: 207.165
 
 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


MMs00088483
ASINEX-ZINC00189947