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CHEMDIV-ZINC03030829

 MMsINC code: MMs00905304
Type: Neutral
Formula: C12H9Cl2NO4
SMILES:   Clc1cc(cc(Cl)c1OC)-c1noc(C)c1C(O)=O
InChI:   InChI=1/C12H9Cl2NO4/c1-5-9(12(16)17)10(15-19-5)6-3-7(13)11(18-2)8(14)4-6/h3-4H,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.113 g/mol  logS: -4.22816  SlogP: 3.66362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379407  Sterimol/B1: 2.48678  Sterimol/B2: 3.83893  Sterimol/B3: 4.10596
  Sterimol/B4: 5.14486  Sterimol/L: 14.5555 
 
 Surface and Volume Properties
  Accessible surface: 478.928  Positive charged surface: 206.707  Negative charged surface: 272.221  Volume: 243.75
  Hydrophobic surface: 360.915  Hydrophilic surface: 118.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00905305
CHEMDIV-ZINC03030829