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CHEMBRIDGE-ZINC04826138

 MMsINC code: MMs00794058
Type: Neutral
Formula: C17H15Cl2NO5
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(OCC(O)=O)cc1)C
InChI:   InChI=1/C17H15Cl2NO5/c1-10(25-15-7-2-11(18)8-14(15)19)17(23)20-12-3-5-13(6-4-12)24-9-16(21)22/h2-8,10H,9H2,1H3,(H,20,23)(H,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=101.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.215 g/mol  logS: -5.2737  SlogP: 3.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371415  Sterimol/B1: 2.23766  Sterimol/B2: 2.69561  Sterimol/B3: 5.35833
  Sterimol/B4: 6.22234  Sterimol/L: 21.6241 
 
 Surface and Volume Properties
  Accessible surface: 634.166  Positive charged surface: 297.6  Negative charged surface: 336.565  Volume: 323.5
  Hydrophobic surface: 462.825  Hydrophilic surface: 171.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00794059
CHEMBRIDGE-ZINC04826138