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CHEMDIV-ZINC03894443

 MMsINC code: MMs00917308
Type: Neutral
Formula: C20H28O4
SMILES:   O1C2C3C(CCCC3(C)C1=O)(C)C(O)(CCc1ccoc1)C(C2)C
InChI:   InChI=1/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.70923  SlogP: 3.72117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174681  Sterimol/B1: 2.97021  Sterimol/B2: 3.29498  Sterimol/B3: 5.04661
  Sterimol/B4: 5.92269  Sterimol/L: 15.4797 
 
 Surface and Volume Properties
  Accessible surface: 525.066  Positive charged surface: 312.414  Negative charged surface: 212.652  Volume: 322.875
  Hydrophobic surface: 384.827  Hydrophilic surface: 140.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.