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PUBCHEM-ZINC03120344

 MMsINC code: MMs02996270
Type: Neutral
Formula: C13H19ClNO3P
SMILES:   Cl\C(=C\C(P(OC)(OC)=O)N(C)C)\c1ccccc1
InChI:   InChI=1/C13H19ClNO3P/c1-15(2)13(19(16,17-3)18-4)10-12(14)11-8-6-5-7-9-11/h5-10,13H,1-4H3/b12-10+/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.726 g/mol  logS: -2.49455  SlogP: 2.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2726  Sterimol/B1: 2.05791  Sterimol/B2: 3.36944  Sterimol/B3: 6.9623
  Sterimol/B4: 7.10141  Sterimol/L: 12.759 
 
 Surface and Volume Properties
  Accessible surface: 513.522  Positive charged surface: 350.324  Negative charged surface: 163.198  Volume: 279.375
  Hydrophobic surface: 490.148  Hydrophilic surface: 23.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.