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ASINEX-ZINC04954538

 MMsINC code: MMs00412808
Type: Neutral
Formula: C21H25NO5
SMILES:   O1c2c(OCC1C(NC(=O)c1cc(OC)c(OCCC)cc1)C)cccc2
InChI:   InChI=1/C21H25NO5/c1-4-11-25-17-10-9-15(12-19(17)24-3)21(23)22-14(2)20-13-26-16-7-5-6-8-18(16)27-20/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,22,23)/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.5319  SlogP: 3.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274527  Sterimol/B1: 2.14493  Sterimol/B2: 2.9823  Sterimol/B3: 3.59131
  Sterimol/B4: 9.53705  Sterimol/L: 18.3851 
 
 Surface and Volume Properties
  Accessible surface: 679.603  Positive charged surface: 471.733  Negative charged surface: 207.87  Volume: 362.375
  Hydrophobic surface: 578.935  Hydrophilic surface: 100.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.