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PUBCHEM-ZINC05228148

 MMsINC code: MMs03225831
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1CC2C3C(CCC2(C)C1=O)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C23H32O5/c1-13(24)27-16-7-9-22(3)15(11-16)5-6-17-18(22)8-10-23(4)19(17)12-20(21(23)26)28-14(2)25/h5,16-20H,6-12H2,1-4H3/t16-,17+,18+,19+,20-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.6626  SlogP: 3.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947732  Sterimol/B1: 3.18862  Sterimol/B2: 3.45119  Sterimol/B3: 4.68467
  Sterimol/B4: 6.21751  Sterimol/L: 19.8094 
 
 Surface and Volume Properties
  Accessible surface: 636.587  Positive charged surface: 418.889  Negative charged surface: 217.698  Volume: 379.625
  Hydrophobic surface: 487.362  Hydrophilic surface: 149.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.