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ENAMINE-ZINC02650121

 MMsINC code: MMs01274812
Type: Neutral
Formula: C15H14ClN2O3-
SMILES:   Clc1n(nc(C)c1\C=C\C(=O)[O-])Cc1cc(OC)ccc1
InChI:   InChI=1/C15H15ClN2O3/c1-10-13(6-7-14(19)20)15(16)18(17-10)9-11-4-3-5-12(8-11)21-2/h3-8H,9H2,1-2H3,(H,19,20)/p-1/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.741 g/mol  logS: -3.62782  SlogP: 1.93132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107285  Sterimol/B1: 2.50282  Sterimol/B2: 2.54931  Sterimol/B3: 5.07814
  Sterimol/B4: 8.3251  Sterimol/L: 14.9511 
 
 Surface and Volume Properties
  Accessible surface: 535.852  Positive charged surface: 294.302  Negative charged surface: 241.55  Volume: 278
  Hydrophobic surface: 400.565  Hydrophilic surface: 135.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01274813
ENAMINE-ZINC02650121