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NCID-ZINC05369514

 MMsINC code: MMs02455558
Type: Neutral
Formula: C21H26N2O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)Nc2ccccc2)C1OC(=O)C
InChI:   InChI=1/C21H26N2O10/c1-11(24)29-10-16-18(30-12(2)25)19(31-13(3)26)17(20(33-16)32-14(4)27)23-21(28)22-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H2,22,23,28)/t16-,17+,18+,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=73.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.443 g/mol  logS: -3.26252  SlogP: 0.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220978  Sterimol/B1: 3.92443  Sterimol/B2: 5.9627  Sterimol/B3: 6.08184
  Sterimol/B4: 6.79518  Sterimol/L: 18.5874 
 
 Surface and Volume Properties
  Accessible surface: 743.693  Positive charged surface: 448.961  Negative charged surface: 294.733  Volume: 416.375
  Hydrophobic surface: 570.523  Hydrophilic surface: 173.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.