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ASINEX-ZINC03154436

 MMsINC code: MMs00287128
Type: Neutral
Formula: C22H13NO6
SMILES:   Oc1cc(N2C(=O)c3c(ccc(c3)C(=O)c3ccc(cc3)C(O)=O)C2=O)ccc1
InChI:   InChI=1/C22H13NO6/c24-16-3-1-2-15(11-16)23-20(26)17-9-8-14(10-18(17)21(23)27)19(25)12-4-6-13(7-5-12)22(28)29/h1-11,24H,(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.347 g/mol  logS: -5.43885  SlogP: 3.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167145  Sterimol/B1: 2.18705  Sterimol/B2: 3.05354  Sterimol/B3: 3.25738
  Sterimol/B4: 8.1288  Sterimol/L: 18.468 
 
 Surface and Volume Properties
  Accessible surface: 601.922  Positive charged surface: 307.851  Negative charged surface: 294.071  Volume: 336.625
  Hydrophobic surface: 351.169  Hydrophilic surface: 250.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00287129
ASINEX-ZINC03154436