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PUBCHEM-ZINC06578337

 MMsINC code: MMs03805982
Type: Neutral
Formula: C17H18N2O4
SMILES:   O1C(CCC1N1C=C(\C=C\c2ccccc2)C(=O)NC1=O)CO
InChI:   InChI=1/C17H18N2O4/c20-11-14-8-9-15(23-14)19-10-13(16(21)18-17(19)22)7-6-12-4-2-1-3-5-12/h1-7,10,14-15,20H,8-9,11H2,(H,18,21,22)/b7-6+/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=62.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.27703  SlogP: 1.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403352  Sterimol/B1: 3.41374  Sterimol/B2: 3.81734  Sterimol/B3: 3.94799
  Sterimol/B4: 5.36268  Sterimol/L: 18.1145 
 
 Surface and Volume Properties
  Accessible surface: 565.085  Positive charged surface: 345.676  Negative charged surface: 219.409  Volume: 295.125
  Hydrophobic surface: 408.42  Hydrophilic surface: 156.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.