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CHEMSTAR-ZINC04526238

 MMsINC code: MMs01115572
Type: Neutral
Formula: C20H20ClNO3
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C(C)(C)C)/C(O)=O
InChI:   InChI=1/C20H20ClNO3/c1-20(2,3)15-8-6-14(7-9-15)18(23)22-17(19(24)25)12-13-4-10-16(21)11-5-13/h4-12H,1-3H3,(H,22,23)(H,24,25)/b17-12-

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Potential Energy
Epot(MMFF94)=125.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.837 g/mol  logS: -6.61999  SlogP: 4.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710167  Sterimol/B1: 3.48474  Sterimol/B2: 3.86963  Sterimol/B3: 5.41946
  Sterimol/B4: 7.8355  Sterimol/L: 15.3825 
 
 Surface and Volume Properties
  Accessible surface: 604.771  Positive charged surface: 309.395  Negative charged surface: 295.377  Volume: 338.75
  Hydrophobic surface: 438.523  Hydrophilic surface: 166.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01115573
CHEMSTAR-ZINC04526238