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KEYORGANICS-ZINC01385398

 MMsINC code: MMs02095911
Type: Neutral
Formula: C17H18Cl2N2O3
SMILES:   Clc1cc(ccc1Cl)-c1[nH]c(N2CCOCC2)c(c1)C(OCC)=O
InChI:   InChI=1/C17H18Cl2N2O3/c1-2-24-17(22)12-10-15(11-3-4-13(18)14(19)9-11)20-16(12)21-5-7-23-8-6-21/h3-4,9-10,20H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.248 g/mol  logS: -4.93095  SlogP: 4.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738489  Sterimol/B1: 1.9831  Sterimol/B2: 3.57164  Sterimol/B3: 3.58203
  Sterimol/B4: 10.9562  Sterimol/L: 15.0264 
 
 Surface and Volume Properties
  Accessible surface: 614.057  Positive charged surface: 357.866  Negative charged surface: 256.191  Volume: 326.75
  Hydrophobic surface: 525.455  Hydrophilic surface: 88.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.