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CHEMBLOCK-ZINC04581235

 MMsINC code: MMs00559611
Type: Ionized
Formula: C20H21ClNO4-
SMILES:   Clc1ccc(cc1)CC(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1
InChI:   InChI=1/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.844 g/mol  logS: -4.93768  SlogP: 2.76267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986792  Sterimol/B1: 3.61055  Sterimol/B2: 3.88045  Sterimol/B3: 5.15437
  Sterimol/B4: 9.92664  Sterimol/L: 14.6837 
 
 Surface and Volume Properties
  Accessible surface: 654.947  Positive charged surface: 348.621  Negative charged surface: 306.326  Volume: 355.625
  Hydrophobic surface: 492.024  Hydrophilic surface: 162.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00559610
CHEMBLOCK-ZINC04581235