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PUBCHEM-ZINC05167225

 MMsINC code: MMs03219471
Type: Neutral
Formula: C24H29FO4
SMILES:   FC=1C2=CC(=O)CCC2(C2C(C3CC(=C)C(OC(=O)C)(C(=O)C)C3(CC2)C)C=1
)C
InChI:   InChI=1/C24H29FO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18-,19+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.49 g/mol  logS: -4.64277  SlogP: 4.7574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249285  Sterimol/B1: 2.61396  Sterimol/B2: 3.95081  Sterimol/B3: 5.8812
  Sterimol/B4: 6.3798  Sterimol/L: 14.2828 
 
 Surface and Volume Properties
  Accessible surface: 578.715  Positive charged surface: 337.207  Negative charged surface: 241.508  Volume: 377.5
  Hydrophobic surface: 445.534  Hydrophilic surface: 133.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.