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CHEMBRIDGE-ZINC02830468

 MMsINC code: MMs00721862
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C22H23ClN2O4/c1-13(2)19(22(28)29)25-21(27)18(12-15-6-10-17(23)11-7-15)24-20(26)16-8-4-14(3)5-9-16/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b18-12+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -5.97765  SlogP: 3.64472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531297  Sterimol/B1: 3.08494  Sterimol/B2: 4.22404  Sterimol/B3: 5.44869
  Sterimol/B4: 6.13602  Sterimol/L: 18.342 
 
 Surface and Volume Properties
  Accessible surface: 652.434  Positive charged surface: 366.769  Negative charged surface: 285.665  Volume: 387.875
  Hydrophobic surface: 509.068  Hydrophilic surface: 143.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00721863
CHEMBRIDGE-ZINC02830468