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NCID-ZINC05648276

 MMsINC code: MMs02482847
Type: Neutral
Formula: C17H18N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(\C=C\c2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H18N2O5/c20-10-14-13(21)8-15(24-14)19-9-12(16(22)18-17(19)23)7-6-11-4-2-1-3-5-11/h1-7,9,13-15,20-21H,8,10H2,(H,18,22,23)/b7-6+/t13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -2.87272  SlogP: 0.6037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049334  Sterimol/B1: 3.39087  Sterimol/B2: 4.20551  Sterimol/B3: 4.25829
  Sterimol/B4: 5.49582  Sterimol/L: 18.1091 
 
 Surface and Volume Properties
  Accessible surface: 577.299  Positive charged surface: 351.493  Negative charged surface: 225.806  Volume: 301
  Hydrophobic surface: 372.743  Hydrophilic surface: 204.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.