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PUBCHEM-ZINC05228883

 MMsINC code: MMs03225941
Type: Neutral
Formula: C23H32O5
SMILES:   O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C23H32O5/c1-13(24)23(27)10-7-18-16-12-20(28-14(2)25)19-11-15(26)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20,27H,5-10,12H2,1-4H3/t16-,17+,18-,20-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -4.08259  SlogP: 3.38  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166305  Sterimol/B1: 2.64775  Sterimol/B2: 5.13931  Sterimol/B3: 5.5976
  Sterimol/B4: 5.78902  Sterimol/L: 14.5914 
 
 Surface and Volume Properties
  Accessible surface: 589.98  Positive charged surface: 384.32  Negative charged surface: 205.66  Volume: 375.875
  Hydrophobic surface: 441.666  Hydrophilic surface: 148.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.