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CHEMBRIDGE-ZINC04949538

 MMsINC code: MMs00813343
Type: Neutral
Formula: C14H12Cl3NO3
SMILES:   Clc1ccc(Cl)cc1NC(=O)C1CC(Cl)=CCC1C(O)=O
InChI:   InChI=1/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-12-6-8(16)2-4-11(12)17/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.613 g/mol  logS: -3.81368  SlogP: 4.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201838  Sterimol/B1: 3.83075  Sterimol/B2: 4.54237  Sterimol/B3: 4.87752
  Sterimol/B4: 5.47544  Sterimol/L: 12.2838 
 
 Surface and Volume Properties
  Accessible surface: 518.262  Positive charged surface: 210.454  Negative charged surface: 307.809  Volume: 278.125
  Hydrophobic surface: 419.541  Hydrophilic surface: 98.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00813344
CHEMBRIDGE-ZINC04949538