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PUBCHEM-ZINC06580195

 MMsINC code: MMs03806916
Type: Neutral
Formula: C17H20N2O5
SMILES:   O1C(CCC1N1C=C(COCc2ccccc2)C(=O)NC1=O)CO
InChI:   InChI=1/C17H20N2O5/c20-9-14-6-7-15(24-14)19-8-13(16(21)18-17(19)22)11-23-10-12-4-2-1-3-5-12/h1-5,8,14-15,20H,6-7,9-11H2,(H,18,21,22)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=32.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.6004  SlogP: 1.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901947  Sterimol/B1: 2.47743  Sterimol/B2: 3.68792  Sterimol/B3: 4.04918
  Sterimol/B4: 8.88346  Sterimol/L: 15.3734 
 
 Surface and Volume Properties
  Accessible surface: 596.933  Positive charged surface: 395.105  Negative charged surface: 201.827  Volume: 306.875
  Hydrophobic surface: 423.515  Hydrophilic surface: 173.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.