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ENAMINE-ZINC03277733

 MMsINC code: MMs01346149
Type: Neutral
Formula: C17H19ClN2O4
SMILES:   Clc1ccc(NC(=O)NCC(O)COc2ccc(OC)cc2)cc1
InChI:   InChI=1/C17H19ClN2O4/c1-23-15-6-8-16(9-7-15)24-11-14(21)10-19-17(22)20-13-4-2-12(18)3-5-13/h2-9,14,21H,10-11H2,1H3,(H2,19,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.802 g/mol  logS: -3.85504  SlogP: 2.91  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166683  Sterimol/B1: 2.28794  Sterimol/B2: 2.68637  Sterimol/B3: 3.83605
  Sterimol/B4: 6.33625  Sterimol/L: 22.0279 
 
 Surface and Volume Properties
  Accessible surface: 634.056  Positive charged surface: 385.055  Negative charged surface: 249.001  Volume: 320.25
  Hydrophobic surface: 511.302  Hydrophilic surface: 122.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.