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PUBCHEM-ZINC00517992

 MMsINC code: MMs02699180
Type: Neutral
Formula: C20H36O3
SMILES:   OC1CC2(C(CC(=O)CC2C)C(CCC(O)(CC)C)(C)C1C)C
InChI:   InChI=1/C20H36O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h13-14,16-17,22-23H,7-12H2,1-6H3/t13-,14+,16+,17-,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.505 g/mol  logS: -3.41979  SlogP: 3.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277409  Sterimol/B1: 3.26782  Sterimol/B2: 4.46795  Sterimol/B3: 5.36675
  Sterimol/B4: 6.38716  Sterimol/L: 14.4925 
 
 Surface and Volume Properties
  Accessible surface: 538.889  Positive charged surface: 360.553  Negative charged surface: 178.336  Volume: 340.25
  Hydrophobic surface: 323.437  Hydrophilic surface: 215.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.