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PUBCHEM-ZINC06116569

 MMsINC code: MMs03545545
Type: Neutral
Formula: C13H9Cl3NO4P
SMILES:   ClC(Cl)(Cl)P(Oc1ccc([N+](=O)[O-])cc1)(=O)c1ccccc1
InChI:   InChI=1/C13H9Cl3NO4P/c14-13(15,16)22(20,12-4-2-1-3-5-12)21-11-8-6-10(7-9-11)17(18)19/h1-9H/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.551 g/mol  logS: -6.13671  SlogP: 4.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947112  Sterimol/B1: 3.35899  Sterimol/B2: 3.54097  Sterimol/B3: 5.27458
  Sterimol/B4: 5.38387  Sterimol/L: 15.844 
 
 Surface and Volume Properties
  Accessible surface: 509.838  Positive charged surface: 161.472  Negative charged surface: 348.367  Volume: 288.625
  Hydrophobic surface: 281.982  Hydrophilic surface: 227.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.