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NCID-ZINC01738885

 MMsINC code: MMs02358924
Type: Ionized
Formula: C15H7Cl5NO3-
SMILES:   Clc1c(C(=O)Nc2c(cccc2Cl)C)c(C(=O)[O-])c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C15H8Cl5NO3/c1-5-3-2-4-6(16)13(5)21-14(22)7-8(15(23)24)10(18)12(20)11(19)9(7)17/h2-4H,1H3,(H,21,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.49 g/mol  logS: -7.41664  SlogP: 4.87782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232544  Sterimol/B1: 2.49273  Sterimol/B2: 2.54603  Sterimol/B3: 3.42268
  Sterimol/B4: 7.41801  Sterimol/L: 15.6291 
 
 Surface and Volume Properties
  Accessible surface: 539.379  Positive charged surface: 148.142  Negative charged surface: 391.237  Volume: 314.375
  Hydrophobic surface: 465.49  Hydrophilic surface: 73.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02358923
NCID-ZINC01738885