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ANALYTICONDISCOVERY-ZINC04151668

 MMsINC code: MMs00029440
Type: Neutral
Formula: C23H33N3O8
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCC(NC(=O)COC)C1)C(=O)COC)C(OC)=O
InChI:   InChI=1/C23H33N3O8/c1-31-13-20(27)24-16-9-10-26(21(28)14-32-2)19(12-16)22(29)25-18(23(30)34-4)11-15-5-7-17(33-3)8-6-15/h5-8,16,18-19H,9-14H2,1-4H3,(H,24,27)(H,25,29)/t16-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.53 g/mol  logS: -3.12784  SlogP: -0.33593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252472  Sterimol/B1: 2.06691  Sterimol/B2: 6.63767  Sterimol/B3: 7.89812
  Sterimol/B4: 8.16942  Sterimol/L: 17.9819 
 
 Surface and Volume Properties
  Accessible surface: 787.371  Positive charged surface: 632.796  Negative charged surface: 154.575  Volume: 451.75
  Hydrophobic surface: 667.349  Hydrophilic surface: 120.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.