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NCID-ZINC04823492

 MMsINC code: MMs02409952
Type: Neutral
Formula: C20H26N2O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(N)cc1N
InChI:   InChI=1/C20H26N2O10/c1-9(23)27-8-16-17(28-10(2)24)18(29-11(3)25)19(30-12(4)26)20(32-16)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8,21-22H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=111.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.432 g/mol  logS: -2.71135  SlogP: 0.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146261  Sterimol/B1: 2.55403  Sterimol/B2: 4.22895  Sterimol/B3: 4.99277
  Sterimol/B4: 11.0001  Sterimol/L: 16.1098 
 
 Surface and Volume Properties
  Accessible surface: 730.057  Positive charged surface: 468.915  Negative charged surface: 261.142  Volume: 399
  Hydrophobic surface: 490.396  Hydrophilic surface: 239.661
 
 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.