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NCID-ZINC04404191

 MMsINC code: MMs02385079
Type: Neutral
Formula: C30H36N2O10
SMILES:   O1C(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1Oc1ccc(N=Nc
2ccccc2)cc1
InChI:   InChI=1/C30H36N2O10/c1-5-23(33)37-18-22-27(40-24(34)6-2)28(41-25(35)7-3)29(42-26(36)8-4)30(39-22)38-21-16-14-20(15-17-21)32-31-19-12-10-9-11-13-19/h9-17,22,27-30H,5-8,18H2,1-4H3/b32-31-/t22-,27-,28-,29-,30+/m0/s1

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Potential Energy
Epot(MMFF94)=185.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.622 g/mol  logS: -5.96947  SlogP: 5.1243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263983  Sterimol/B1: 2.51365  Sterimol/B2: 4.53474  Sterimol/B3: 7.0314
  Sterimol/B4: 13.0226  Sterimol/L: 18.0236 
 
 Surface and Volume Properties
  Accessible surface: 911.359  Positive charged surface: 592.56  Negative charged surface: 318.799  Volume: 541
  Hydrophobic surface: 727.021  Hydrophilic surface: 184.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.