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PUBCHEM-ZINC01714219

 MMsINC code: MMs02819169
Type: Neutral
Formula: C14H21Cl2N2O3+
SMILES:   ClCCN(CCCl)c1cc(ccc1O)CC([NH3+])C(OC)=O
InChI:   InChI=1/C14H20Cl2N2O3/c1-21-14(20)11(17)8-10-2-3-13(19)12(9-10)18(6-4-15)7-5-16/h2-3,9,11,19H,4-8,17H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.239 g/mol  logS: -2.59107  SlogP: 1.00217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171297  Sterimol/B1: 3.72108  Sterimol/B2: 4.90727  Sterimol/B3: 5.80462
  Sterimol/B4: 6.36631  Sterimol/L: 14.7337 
 
 Surface and Volume Properties
  Accessible surface: 577.247  Positive charged surface: 345.279  Negative charged surface: 231.968  Volume: 306.125
  Hydrophobic surface: 316.397  Hydrophilic surface: 260.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.