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CHEMBRIDGE-ZINC03001577

 MMsINC code: MMs00750105
Type: Neutral
Formula: C17H22N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)CC(C)C
InChI:   InChI=1/C17H22N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b14-10-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.83757  SlogP: 1.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148088  Sterimol/B1: 2.5678  Sterimol/B2: 4.02689  Sterimol/B3: 5.5623
  Sterimol/B4: 7.11021  Sterimol/L: 15.5822 
 
 Surface and Volume Properties
  Accessible surface: 574.978  Positive charged surface: 341.197  Negative charged surface: 233.782  Volume: 309.375
  Hydrophobic surface: 401.545  Hydrophilic surface: 173.433
 
 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


MMs00750106
CHEMBRIDGE-ZINC03001577