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PUBCHEM-ZINC06030584

 MMsINC code: MMs03503094
Type: Neutral
Formula: C15H26N2O7
SMILES:   O1C2C(OC3OC(C=C(OC)C13O)C)C(O)C(NC)C(O)C2NC
InChI:   InChI=1/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.38 g/mol  logS: -0.24737  SlogP: -2.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140096  Sterimol/B1: 2.08166  Sterimol/B2: 2.60744  Sterimol/B3: 6.26519
  Sterimol/B4: 7.95218  Sterimol/L: 15.1066 
 
 Surface and Volume Properties
  Accessible surface: 574.518  Positive charged surface: 472.867  Negative charged surface: 101.651  Volume: 311
  Hydrophobic surface: 382.939  Hydrophilic surface: 191.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03503095
PUBCHEM-ZINC06030584