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ENAMINE-ZINC04745073

 MMsINC code: MMs01551494
Type: Neutral
Formula: C17H27NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCC
InChI:   InChI=1/C17H27NO9/c1-6-7-23-17-14(18-9(2)19)16(26-12(5)22)15(25-11(4)21)13(27-17)8-24-10(3)20/h13-17H,6-8H2,1-5H3,(H,18,19)/t13-,14+,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.401 g/mol  logS: -1.86089  SlogP: 0.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261826  Sterimol/B1: 2.54929  Sterimol/B2: 4.71806  Sterimol/B3: 4.80179
  Sterimol/B4: 9.93601  Sterimol/L: 14.5133 
 
 Surface and Volume Properties
  Accessible surface: 676.002  Positive charged surface: 453.157  Negative charged surface: 222.845  Volume: 354.875
  Hydrophobic surface: 517.021  Hydrophilic surface: 158.981
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.