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PUBCHEM-ZINC04565840

 MMsINC code: MMs03135013
Type: Neutral
Formula: C17H27NO10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCC)=O)C1OCC
InChI:   InChI=1/C17H27NO10/c1-6-23-16-13(18-17(22)24-7-2)15(27-11(5)21)14(26-10(4)20)12(28-16)8-25-9(3)19/h12-16H,6-8H2,1-5H3,(H,18,22)/t12-,13+,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.4 g/mol  logS: -2.05579  SlogP: 0.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321317  Sterimol/B1: 2.0087  Sterimol/B2: 4.68023  Sterimol/B3: 5.40662
  Sterimol/B4: 10.2095  Sterimol/L: 16.0544 
 
 Surface and Volume Properties
  Accessible surface: 689.559  Positive charged surface: 470.724  Negative charged surface: 218.835  Volume: 367.25
  Hydrophobic surface: 503.305  Hydrophilic surface: 186.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.