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ASINEX-ZINC00234587

 MMsINC code: MMs00095444
Type: Neutral
Formula: C19H11NO5
SMILES:   Oc1cc(N2C(=O)c3c4c(cccc4c(cc3)C(O)=O)C2=O)ccc1
InChI:   InChI=1/C19H11NO5/c21-11-4-1-3-10(9-11)20-17(22)14-6-2-5-12-13(19(24)25)7-8-15(16(12)14)18(20)23/h1-9,21H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.299 g/mol  logS: -5.24392  SlogP: 3.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448259  Sterimol/B1: 2.28179  Sterimol/B2: 3.48994  Sterimol/B3: 4.77242
  Sterimol/B4: 6.33398  Sterimol/L: 16.2486 
 
 Surface and Volume Properties
  Accessible surface: 524.182  Positive charged surface: 272.527  Negative charged surface: 240.437  Volume: 286
  Hydrophobic surface: 329.887  Hydrophilic surface: 194.295
 
 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


MMs00095445
ASINEX-ZINC00234587