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ASINEX-ZINC04861421

 MMsINC code: MMs00388105
Type: Neutral
Formula: C22H30N2O6
SMILES:   O(C)c1cc(O)c(cc1)C(=O)\C=C\C(=O)N(CC(=O)NC1CCCCC1)CCOC
InChI:   InChI=1/C22H30N2O6/c1-29-13-12-24(15-21(27)23-16-6-4-3-5-7-16)22(28)11-10-19(25)18-9-8-17(30-2)14-20(18)26/h8-11,14,16,26H,3-7,12-13,15H2,1-2H3,(H,23,27)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -3.73697  SlogP: 2.0636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420561  Sterimol/B1: 2.34209  Sterimol/B2: 2.35313  Sterimol/B3: 5.10873
  Sterimol/B4: 11.0124  Sterimol/L: 20.3069 
 
 Surface and Volume Properties
  Accessible surface: 743.789  Positive charged surface: 565.879  Negative charged surface: 177.91  Volume: 406.875
  Hydrophobic surface: 599.615  Hydrophilic surface: 144.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.