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PUBCHEM-ZINC02044291

 MMsINC code: MMs02864321
Type: Neutral
Formula: C12H17Cl3NO3P
SMILES:   ClCCN(P(Oc1ccccc1)(OCCCl)=O)CCCl
InChI:   InChI=1/C12H17Cl3NO3P/c13-6-9-16(10-7-14)20(17,18-11-8-15)19-12-4-2-1-3-5-12/h1-5H,6-11H2/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.605 g/mol  logS: -3.38217  SlogP: 3.1383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221103  Sterimol/B1: 5.08724  Sterimol/B2: 5.12005  Sterimol/B3: 5.25607
  Sterimol/B4: 6.41159  Sterimol/L: 13.5597 
 
 Surface and Volume Properties
  Accessible surface: 565.168  Positive charged surface: 245.352  Negative charged surface: 319.816  Volume: 300
  Hydrophobic surface: 321.503  Hydrophilic surface: 243.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.