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PUBCHEM-ZINC06581496

 MMsINC code: MMs03807644
Type: Neutral
Formula: C12H17Cl2N2O2P
SMILES:   ClCCN(P(Oc1ccccc1)(=O)N1CC1)CCCl
InChI:   InChI=1/C12H17Cl2N2O2P/c13-6-8-15(9-7-14)19(17,16-10-11-16)18-12-4-2-1-3-5-12/h1-5H,6-11H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.16 g/mol  logS: -2.28404  SlogP: 2.1985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123192  Sterimol/B1: 3.47466  Sterimol/B2: 3.85697  Sterimol/B3: 5.17539
  Sterimol/B4: 5.54929  Sterimol/L: 14.0939 
 
 Surface and Volume Properties
  Accessible surface: 525.847  Positive charged surface: 256.003  Negative charged surface: 269.845  Volume: 275.875
  Hydrophobic surface: 351.024  Hydrophilic surface: 174.823
 
 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.