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PUBCHEM-ZINC05929777

 MMsINC code: MMs03448681
Type: Neutral
Formula: C12H11Cl3N2O3
SMILES:   Clc1cc2n(C3OC(C)C(O)C3O)c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H11Cl3N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(14)5(13)2-7(8)16-12(17)15/h2-4,9-11,18-19H,1H3/t4-,9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.59 g/mol  logS: -4.59754  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08944  Sterimol/B1: 2.49061  Sterimol/B2: 3.86453  Sterimol/B3: 4.21768
  Sterimol/B4: 5.65999  Sterimol/L: 14.8728 
 
 Surface and Volume Properties
  Accessible surface: 497.005  Positive charged surface: 213.375  Negative charged surface: 283.63  Volume: 262
  Hydrophobic surface: 346.668  Hydrophilic surface: 150.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03448682
PUBCHEM-ZINC05929777