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ENAMINE-ZINC04920064

 MMsINC code: MMs01564217
Type: Neutral
Formula: C16H14ClN2O3-
SMILES:   Clc1ccc(N\N=C\c2ccc(OCC)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C16H15ClN2O3/c1-2-22-13-6-3-11(4-7-13)10-18-19-12-5-8-15(17)14(9-12)16(20)21/h3-10,19H,2H2,1H3,(H,20,21)/p-1/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.752 g/mol  logS: -4.34864  SlogP: 2.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547106  Sterimol/B1: 2.55801  Sterimol/B2: 2.73687  Sterimol/B3: 3.83152
  Sterimol/B4: 5.6331  Sterimol/L: 19.17 
 
 Surface and Volume Properties
  Accessible surface: 572.077  Positive charged surface: 296.306  Negative charged surface: 275.772  Volume: 292
  Hydrophobic surface: 421.201  Hydrophilic surface: 150.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01564218
ENAMINE-ZINC04920064