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CHEMBLOCK-ZINC04601162

 MMsINC code: MMs00560828
Type: Neutral
Formula: C18H17Cl2NO5
SMILES:   Clc1cc(ccc1Cl)C(=O)NC(CC(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H17Cl2NO5/c1-25-15-6-4-10(8-16(15)26-2)14(9-17(22)23)21-18(24)11-3-5-12(19)13(20)7-11/h3-8,14H,9H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.242 g/mol  logS: -4.74601  SlogP: 4.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114952  Sterimol/B1: 2.04082  Sterimol/B2: 4.23022  Sterimol/B3: 4.5852
  Sterimol/B4: 8.80758  Sterimol/L: 16.3761 
 
 Surface and Volume Properties
  Accessible surface: 631.667  Positive charged surface: 352.201  Negative charged surface: 279.466  Volume: 341.875
  Hydrophobic surface: 502.382  Hydrophilic surface: 129.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00560829
CHEMBLOCK-ZINC04601162