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CHEMBLOCK-ZINC04594615

 MMsINC code: MMs00560689
Type: Ionized
Formula: C19H18Cl2NO5-
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CC(=O)[O-])c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C19H19Cl2NO5/c1-3-27-16-7-4-11(8-17(16)26-2)15(10-18(23)24)22-19(25)13-6-5-12(20)9-14(13)21/h4-9,15H,3,10H2,1-2H3,(H,22,25)(H,23,24)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.261 g/mol  logS: -5.33367  SlogP: 3.1073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183613  Sterimol/B1: 2.97649  Sterimol/B2: 5.27533  Sterimol/B3: 5.36093
  Sterimol/B4: 8.14466  Sterimol/L: 17.5186 
 
 Surface and Volume Properties
  Accessible surface: 679.138  Positive charged surface: 349.737  Negative charged surface: 329.401  Volume: 360.25
  Hydrophobic surface: 526.228  Hydrophilic surface: 152.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00560688
CHEMBLOCK-ZINC04594615