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ASINEX-ZINC05003818

 MMsINC code: MMs00433310
Type: Neutral
Formula: C22H20O5
SMILES:   O(C(=O)C1CC1CCCC)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C22H20O5/c1-2-3-6-12-11-15(12)22(26)27-17-10-5-8-14-19(17)21(25)18-13(20(14)24)7-4-9-16(18)23/h4-5,7-10,12,15,23H,2-3,6,11H2,1H3/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.397 g/mol  logS: -6.23895  SlogP: 3.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180966  Sterimol/B1: 2.56819  Sterimol/B2: 4.86097  Sterimol/B3: 6.92807
  Sterimol/B4: 7.42359  Sterimol/L: 15.2893 
 
 Surface and Volume Properties
  Accessible surface: 611.829  Positive charged surface: 395.055  Negative charged surface: 216.773  Volume: 344.375
  Hydrophobic surface: 469.178  Hydrophilic surface: 142.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.