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PUBCHEM-ZINC05167196

 MMsINC code: MMs03219451
Type: Neutral
Formula: C21H30O3
SMILES:   OC12C3C(CCC1(C)C(CC2)C(=O)C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H30O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -3.54258  SlogP: 3.8384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177389  Sterimol/B1: 3.24796  Sterimol/B2: 3.45711  Sterimol/B3: 4.72702
  Sterimol/B4: 5.14771  Sterimol/L: 15.5428 
 
 Surface and Volume Properties
  Accessible surface: 519.856  Positive charged surface: 344.308  Negative charged surface: 175.549  Volume: 330.375
  Hydrophobic surface: 400.438  Hydrophilic surface: 119.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.