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SIAL-ZINC05274132

 MMsINC code: MMs03927547
Type: Neutral
Formula: C15H23NO11
SMILES:   O1C(OC(C(O)C(NC(=O)CC)C=O)C(O)CO)C(O)C(O)C=C1C(O)=O
InChI:   InChI=1/C15H23NO11/c1-2-10(21)16-6(4-17)11(22)13(8(20)5-18)27-15-12(23)7(19)3-9(26-15)14(24)25/h3-4,6-8,11-13,15,18-20,22-23H,2,5H2,1H3,(H,16,21)(H,24,25)/t6-,7+,8+,11-,12+,13+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.345 g/mol  logS: 0.24763  SlogP: -3.774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168005  Sterimol/B1: 4.11328  Sterimol/B2: 4.44801  Sterimol/B3: 5.0331
  Sterimol/B4: 7.07437  Sterimol/L: 14.9379 
 
 Surface and Volume Properties
  Accessible surface: 605.755  Positive charged surface: 404.209  Negative charged surface: 201.546  Volume: 329.375
  Hydrophobic surface: 207.173  Hydrophilic surface: 398.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03927548
SIAL-ZINC05274132