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NANOSIN-ZINC01881847

 MMsINC code: MMs02199568
Type: Neutral
Formula: C16H13Cl2N2O2+
SMILES:   Clc1cc2n(c([n+](c2cc1Cl)CC(O)=O)C)-c1ccccc1
InChI:   InChI=1/C16H12Cl2N2O2/c1-10-19(9-16(21)22)14-7-12(17)13(18)8-15(14)20(10)11-5-3-2-4-6-11/h2-8H,9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.198 g/mol  logS: -4.84878  SlogP: 3.88422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104876  Sterimol/B1: 2.02323  Sterimol/B2: 2.54378  Sterimol/B3: 4.07522
  Sterimol/B4: 9.57708  Sterimol/L: 13.4864 
 
 Surface and Volume Properties
  Accessible surface: 533.681  Positive charged surface: 248.292  Negative charged surface: 285.388  Volume: 291
  Hydrophobic surface: 425.989  Hydrophilic surface: 107.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02199569
NANOSIN-ZINC01881847