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PUBCHEM-ZINC01057590

 MMsINC code: MMs02762107
Type: Neutral
Formula: C21H28O4
SMILES:   O1CC2(COC(=O)C)C(C(C1c1ccc(OC)cc1)C(=CC2C)C)C
InChI:   InChI=1/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14-,15+,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.92239  SlogP: 4.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174782  Sterimol/B1: 3.54362  Sterimol/B2: 4.42601  Sterimol/B3: 6.06731
  Sterimol/B4: 7.15339  Sterimol/L: 14.2378 
 
 Surface and Volume Properties
  Accessible surface: 584.034  Positive charged surface: 404.44  Negative charged surface: 179.594  Volume: 342.375
  Hydrophobic surface: 488.821  Hydrophilic surface: 95.213
 
 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.