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PUBCHEM-ZINC03600771

 MMsINC code: MMs03018834
Type: Ionized
Formula: C10H10Cl2NO2-
SMILES:   ClC(CCc1ccc(nc1)C(=O)[O-])CCl
InChI:   InChI=1/C10H11Cl2NO2/c11-5-8(12)3-1-7-2-4-9(10(14)15)13-6-7/h2,4,6,8H,1,3,5H2,(H,14,15)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.101 g/mol  logS: -2.27687  SlogP: 1.64377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833288  Sterimol/B1: 2.53022  Sterimol/B2: 2.62171  Sterimol/B3: 3.99381
  Sterimol/B4: 4.74107  Sterimol/L: 14.9152 
 
 Surface and Volume Properties
  Accessible surface: 442.111  Positive charged surface: 196.433  Negative charged surface: 245.678  Volume: 211.625
  Hydrophobic surface: 211.811  Hydrophilic surface: 230.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03018833
PUBCHEM-ZINC03600771