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TIMTEC-ZINC05224501

 MMsINC code: MMs03948036
Type: Neutral
Formula: C16H25NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCC
InChI:   InChI=1/C16H25NO9/c1-6-22-16-13(17-8(2)18)15(25-11(5)21)14(24-10(4)20)12(26-16)7-23-9(3)19/h12-16H,6-7H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.374 g/mol  logS: -1.65912  SlogP: -0.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646479  Sterimol/B1: 2.4429  Sterimol/B2: 2.90695  Sterimol/B3: 3.62553
  Sterimol/B4: 11.74  Sterimol/L: 14.8704 
 
 Surface and Volume Properties
  Accessible surface: 655.522  Positive charged surface: 426.776  Negative charged surface: 228.746  Volume: 341.125
  Hydrophobic surface: 495.881  Hydrophilic surface: 159.641
 
 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.