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IFLAB-ZINC02456583

 MMsINC code: MMs01989796
Type: Ionized
Formula: C19H15Cl2N2O4-
SMILES:   Clc1cc(Cl)ccc1C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H16Cl2N2O4/c20-14-5-6-15(16(21)11-14)18(25)23-9-7-22(8-10-23)17(24)12-1-3-13(4-2-12)19(26)27/h1-6,11H,7-10H2,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.245 g/mol  logS: -5.10677  SlogP: 1.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101912  Sterimol/B1: 2.5288  Sterimol/B2: 4.61473  Sterimol/B3: 5.76061
  Sterimol/B4: 6.55684  Sterimol/L: 16.4109 
 
 Surface and Volume Properties
  Accessible surface: 624.564  Positive charged surface: 280.309  Negative charged surface: 344.255  Volume: 345.375
  Hydrophobic surface: 470.876  Hydrophilic surface: 153.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01989795
IFLAB-ZINC02456583