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ENAMINE-ZINC04468616

 MMsINC code: MMs01539428
Type: Neutral
Formula: C20H18Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCCN1C(=O)C2(NC1=O)CCCc1c2cccc1
InChI:   InChI=1/C20H18Cl2N2O3/c21-14-7-8-17(16(22)12-14)27-11-10-24-18(25)20(23-19(24)26)9-3-5-13-4-1-2-6-15(13)20/h1-2,4,6-8,12H,3,5,9-11H2,(H,23,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=58.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.281 g/mol  logS: -6.01655  SlogP: 4.46727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790645  Sterimol/B1: 3.47022  Sterimol/B2: 3.70485  Sterimol/B3: 4.80879
  Sterimol/B4: 6.09391  Sterimol/L: 18.2171 
 
 Surface and Volume Properties
  Accessible surface: 620.664  Positive charged surface: 311.799  Negative charged surface: 308.866  Volume: 351.5
  Hydrophobic surface: 551.92  Hydrophilic surface: 68.744
 
 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.