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PUBCHEM-ZINC06224303

 MMsINC code: MMs03619336
Type: Neutral
Formula: C17H18N2O4
SMILES:   O=C1NC(=O)N(C=C1C(=O)\C=C/c1ccccc1)C(CC)CO
InChI:   InChI=1/C17H18N2O4/c1-2-13(11-20)19-10-14(16(22)18-17(19)23)15(21)9-8-12-6-4-3-5-7-12/h3-10,13,20H,2,11H2,1H3,(H,18,22,23)/b9-8-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=72.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.24816  SlogP: 1.4755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121019  Sterimol/B1: 2.43657  Sterimol/B2: 4.10091  Sterimol/B3: 5.77357
  Sterimol/B4: 6.05538  Sterimol/L: 13.9286 
 
 Surface and Volume Properties
  Accessible surface: 543.182  Positive charged surface: 347.411  Negative charged surface: 195.771  Volume: 295.125
  Hydrophobic surface: 370.197  Hydrophilic surface: 172.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.