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ASINEX-ZINC04536140

 MMsINC code: MMs00349541
Type: Neutral
Formula: C20H25NO9
SMILES:   O(C(C(OC(=O)C)C(=O)Nc1ccc(cc1)C)C(OC(=O)C)COC(=O)C)C(=O)C
InChI:   InChI=1/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26)/t17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.418 g/mol  logS: -3.72301  SlogP: 1.29172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206725  Sterimol/B1: 4.43934  Sterimol/B2: 5.53098  Sterimol/B3: 6.2094
  Sterimol/B4: 6.38051  Sterimol/L: 15.9103 
 
 Surface and Volume Properties
  Accessible surface: 686.675  Positive charged surface: 403.424  Negative charged surface: 283.252  Volume: 385.25
  Hydrophobic surface: 536.246  Hydrophilic surface: 150.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.