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CHEMBRIDGE-ZINC00262574

 MMsINC code: MMs00598767
Type: Neutral
Formula: C10H10Cl3NO4
SMILES:   ClC(Cl)(Cl)C(O)CC(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10Cl3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15-16H,5H2/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.552 g/mol  logS: -4.35312  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941881  Sterimol/B1: 2.42007  Sterimol/B2: 3.23948  Sterimol/B3: 4.78255
  Sterimol/B4: 5.18324  Sterimol/L: 14.9677 
 
 Surface and Volume Properties
  Accessible surface: 472.177  Positive charged surface: 136.542  Negative charged surface: 335.635  Volume: 239.625
  Hydrophobic surface: 158.342  Hydrophilic surface: 313.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00598768
CHEMBRIDGE-ZINC00262574