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PUBCHEM-ZINC05689293

 MMsINC code: MMs03349533
Type: Neutral
Formula: C10H16ClN2O2P
SMILES:   Clc1ccc(OP([N+]([O-])(C)C)N(C)C)cc1
InChI:   InChI=1/C10H16ClN2O2P/c1-12(2)16(13(3,4)14)15-10-7-5-9(11)6-8-10/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.677 g/mol  logS: -1.8217  SlogP: 3.0815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104237  Sterimol/B1: 2.47652  Sterimol/B2: 2.55734  Sterimol/B3: 4.50242
  Sterimol/B4: 6.26533  Sterimol/L: 13.7181 
 
 Surface and Volume Properties
  Accessible surface: 451.382  Positive charged surface: 305.194  Negative charged surface: 146.189  Volume: 236.875
  Hydrophobic surface: 424.359  Hydrophilic surface: 27.023
 
 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.