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CHEMBLOCK-ZINC04694316

 MMsINC code: MMs00570173
Type: Ionized
Formula: C21H21ClNO4-
SMILES:   Clc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C21H22ClNO4/c22-16-9-5-15(6-10-16)21(26)23-19(13-20(24)25)14-7-11-18(12-8-14)27-17-3-1-2-4-17/h5-12,17,19H,1-4,13H2,(H,23,26)(H,24,25)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.855 g/mol  logS: -5.17771  SlogP: 3.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588982  Sterimol/B1: 2.52906  Sterimol/B2: 5.16972  Sterimol/B3: 5.89197
  Sterimol/B4: 7.52591  Sterimol/L: 18.2554 
 
 Surface and Volume Properties
  Accessible surface: 666.977  Positive charged surface: 359.655  Negative charged surface: 307.322  Volume: 360.5
  Hydrophobic surface: 539.694  Hydrophilic surface: 127.283
 
 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:


MMs00570172
CHEMBLOCK-ZINC04694316