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PUBCHEM-ZINC06795901

 MMsINC code: MMs03863251
Type: Neutral
Formula: C24H32O6
SMILES:   O1CC(=CC1=O)C1CC=C2C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C(OC)=O
InChI:   InChI=1/C24H32O6/c1-22-8-7-19-16(18(22)4-3-17(22)14-11-20(26)30-13-14)6-9-23(28)12-15(25)5-10-24(19,23)21(27)29-2/h4,11,15-17,19,25,28H,3,5-10,12-13H2,1-2H3/t15-,16+,17+,19+,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -4.13041  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160788  Sterimol/B1: 3.6993  Sterimol/B2: 4.07988  Sterimol/B3: 4.65747
  Sterimol/B4: 5.69283  Sterimol/L: 16.8367 
 
 Surface and Volume Properties
  Accessible surface: 606.327  Positive charged surface: 431.847  Negative charged surface: 174.48  Volume: 389
  Hydrophobic surface: 398.324  Hydrophilic surface: 208.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.