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ASINEX-ZINC00903290

 MMsINC code: MMs00213627
Type: Neutral
Formula: C14H13ClN2O3
SMILES:   Clc1ncccc1NC(=O)COc1ccccc1OC
InChI:   InChI=1/C14H13ClN2O3/c1-19-11-6-2-3-7-12(11)20-9-13(18)17-10-5-4-8-16-14(10)15/h2-8H,9H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.722 g/mol  logS: -3.26948  SlogP: 2.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152155  Sterimol/B1: 2.51592  Sterimol/B2: 2.90449  Sterimol/B3: 2.9082
  Sterimol/B4: 7.45233  Sterimol/L: 16.0867 
 
 Surface and Volume Properties
  Accessible surface: 528.373  Positive charged surface: 317.774  Negative charged surface: 210.599  Volume: 262
  Hydrophobic surface: 449.752  Hydrophilic surface: 78.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.