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PUBCHEM-ZINC00672164

 MMsINC code: MMs02724680
Type: Neutral
Formula: C18H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C/1\CC(CC=C\1C)C(C)=C
InChI:   InChI=1/C18H20Cl2N2O2/c1-11(2)13-5-4-12(3)16(8-13)21-22-18(23)10-24-17-7-6-14(19)9-15(17)20/h4,6-7,9,13H,1,5,8,10H2,2-3H3,(H,22,23)/b21-16-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=122.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.276 g/mol  logS: -5.57336  SlogP: 4.7768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338073  Sterimol/B1: 2.32161  Sterimol/B2: 2.49114  Sterimol/B3: 4.81185
  Sterimol/B4: 7.22767  Sterimol/L: 20.3122 
 
 Surface and Volume Properties
  Accessible surface: 634.201  Positive charged surface: 314.301  Negative charged surface: 319.9  Volume: 334.25
  Hydrophobic surface: 521.961  Hydrophilic surface: 112.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.