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ASINEX-ZINC01304623

 MMsINC code: MMs00234388
Type: Neutral
Formula: C11H9ClN2O3
SMILES:   Clc1ccccc1-c1nc(on1)CCC(O)=O
InChI:   InChI=1/C11H9ClN2O3/c12-8-4-2-1-3-7(8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.657 g/mol  logS: -3.83081  SlogP: 2.40717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344309  Sterimol/B1: 2.53033  Sterimol/B2: 2.88964  Sterimol/B3: 3.08327
  Sterimol/B4: 6.41702  Sterimol/L: 15.227 
 
 Surface and Volume Properties
  Accessible surface: 451.441  Positive charged surface: 229.007  Negative charged surface: 222.435  Volume: 212
  Hydrophobic surface: 313.971  Hydrophilic surface: 137.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00234389
ASINEX-ZINC01304623