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NCID-ZINC05086159

 MMsINC code: MMs02439252
Type: Neutral
Formula: C17H20N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(COCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H20N2O6/c20-8-14-13(21)6-15(25-14)19-7-12(16(22)18-17(19)23)10-24-9-11-4-2-1-3-5-11/h1-5,7,13-15,20-21H,6,8-10H2,(H,18,22,23)/t13-,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -2.19609  SlogP: 0.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870096  Sterimol/B1: 3.56062  Sterimol/B2: 3.64335  Sterimol/B3: 3.8231
  Sterimol/B4: 8.72057  Sterimol/L: 13.705 
 
 Surface and Volume Properties
  Accessible surface: 587.068  Positive charged surface: 391.198  Negative charged surface: 195.871  Volume: 313.875
  Hydrophobic surface: 368.53  Hydrophilic surface: 218.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.