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ASINEX-ZINC06679777

 MMsINC code: MMs00443787
Type: Neutral
Formula: C11H10ClNO4
SMILES:   Clc1cc2N(CCCC(O)=O)C(Oc2cc1)=O
InChI:   InChI=1/C11H10ClNO4/c12-7-3-4-9-8(6-7)13(11(16)17-9)5-1-2-10(14)15/h3-4,6H,1-2,5H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.657 g/mol  logS: -2.87019  SlogP: 2.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753268  Sterimol/B1: 3.1964  Sterimol/B2: 3.54436  Sterimol/B3: 4.50112
  Sterimol/B4: 5.95571  Sterimol/L: 13.5925 
 
 Surface and Volume Properties
  Accessible surface: 446.602  Positive charged surface: 227.627  Negative charged surface: 218.974  Volume: 215.125
  Hydrophobic surface: 280.538  Hydrophilic surface: 166.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00443788
ASINEX-ZINC06679777