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PUBCHEM-ZINC06072462

 MMsINC code: MMs03525294
Type: Neutral
Formula: C21H32O4
SMILES:   O(C(=O)C)C1CC2C(C3C(C4CCC(=O)C4(CC3)C)CC2O)(CC1)C
InChI:   InChI=1/C21H32O4/c1-12(22)25-13-6-8-20(2)16-7-9-21(3)15(4-5-19(21)24)14(16)11-18(23)17(20)10-13/h13-18,23H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.50657  SlogP: 3.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882049  Sterimol/B1: 1.5614  Sterimol/B2: 4.5217  Sterimol/B3: 4.57071
  Sterimol/B4: 5.26181  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 562.202  Positive charged surface: 397.236  Negative charged surface: 164.965  Volume: 344.625
  Hydrophobic surface: 424.327  Hydrophilic surface: 137.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.