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NCID-ZINC05045848

 MMsINC code: MMs02431337
Type: Neutral
Formula: C17H26N2O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(C)C)C1OC(=O)C
InChI:   InChI=1/C17H26N2O10/c1-8(20)25-7-12-14(26-9(2)21)15(27-10(3)22)13(18-17(24)19(5)6)16(29-12)28-11(4)23/h12-16H,7H2,1-6H3,(H,18,24)/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)=48.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.399 g/mol  logS: -1.33267  SlogP: -0.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277533  Sterimol/B1: 3.0327  Sterimol/B2: 4.2158  Sterimol/B3: 7.93872
  Sterimol/B4: 8.61724  Sterimol/L: 16.1867 
 
 Surface and Volume Properties
  Accessible surface: 688.081  Positive charged surface: 467.97  Negative charged surface: 220.111  Volume: 372.375
  Hydrophobic surface: 521.32  Hydrophilic surface: 166.761
 
 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.