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PUBCHEM-ZINC06562870

 MMsINC code: MMs03796853
Type: Neutral
Formula: C17H24N2O6
SMILES:   O1C(CNC(=O)C)C(O)C(OC)C(NC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C17H24N2O6/c1-10(20)18-9-12-14(21)15(23-2)13(17(24-3)25-12)19-16(22)11-7-5-4-6-8-11/h4-8,12-15,17,21H,9H2,1-3H3,(H,18,20)(H,19,22)/t12-,13+,14-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.387 g/mol  logS: -1.96589  SlogP: -0.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258446  Sterimol/B1: 2.46695  Sterimol/B2: 4.04763  Sterimol/B3: 6.08758
  Sterimol/B4: 9.36692  Sterimol/L: 15.8216 
 
 Surface and Volume Properties
  Accessible surface: 621.211  Positive charged surface: 442.797  Negative charged surface: 178.415  Volume: 332.375
  Hydrophobic surface: 507.734  Hydrophilic surface: 113.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.