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ASINEX-ZINC00843957

 MMsINC code: MMs00189162
Type: Neutral
Formula: C22H28O5
SMILES:   O1CC2(COC(=O)C)C(C(C1c1ccccc1OC(=O)C)C(=CC2C)C)C
InChI:   InChI=1/C22H28O5/c1-13-10-14(2)22(11-25-16(4)23)12-26-21(20(13)15(22)3)18-8-6-7-9-19(18)27-17(5)24/h6-10,14-15,20-21H,11-12H2,1-5H3/t14-,15+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -4.22553  SlogP: 4.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420266  Sterimol/B1: 4.62069  Sterimol/B2: 4.76976  Sterimol/B3: 5.8934
  Sterimol/B4: 7.40831  Sterimol/L: 13.3061 
 
 Surface and Volume Properties
  Accessible surface: 604.007  Positive charged surface: 377.221  Negative charged surface: 226.786  Volume: 362.25
  Hydrophobic surface: 493.771  Hydrophilic surface: 110.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.