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PUBCHEM-ZINC04005969

 MMsINC code: MMs03086839
Type: Neutral
Formula: C18H28N2O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C18H28N2O10/c21-5-9-11(23)13(25)15(27)17(29-9)19-7-3-1-2-4-8(7)20-18-16(28)14(26)12(24)10(6-22)30-18/h1-4,9-28H,5-6H2/t9-,10-,11+,12+,13+,14+,15-,16+,17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.426 g/mol  logS: 0.2981  SlogP: -3.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14222  Sterimol/B1: 2.43187  Sterimol/B2: 4.87716  Sterimol/B3: 5.11866
  Sterimol/B4: 8.21723  Sterimol/L: 16.3802 
 
 Surface and Volume Properties
  Accessible surface: 681.123  Positive charged surface: 496.672  Negative charged surface: 184.451  Volume: 371.5
  Hydrophobic surface: 339.906  Hydrophilic surface: 341.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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: no related molecules available.