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ANALYTICONDISCOVERY-ZINC04235737

 MMsINC code: MMs00031531
Type: Neutral
Formula: C17H22N2O6
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C17H22N2O6/c1-3-18-17(21)25-13-9-24-14-12(8-23-15(13)14)19-16(20)10-4-6-11(22-2)7-5-10/h4-7,12-15H,3,8-9H2,1-2H3,(H,18,21)(H,19,20)/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.371 g/mol  logS: -2.74095  SlogP: 0.7059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269186  Sterimol/B1: 2.84009  Sterimol/B2: 3.35957  Sterimol/B3: 4.17062
  Sterimol/B4: 4.93707  Sterimol/L: 21.9639 
 
 Surface and Volume Properties
  Accessible surface: 632.509  Positive charged surface: 468.898  Negative charged surface: 163.612  Volume: 322.875
  Hydrophobic surface: 476.974  Hydrophilic surface: 155.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.