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PUBCHEM-ZINC03876153

 MMsINC code: MMs03083267
Type: Neutral
Formula: C24H31ClO4
SMILES:   ClC=1C2=CC(=O)CCC2(C2C(C3CC(C)C(OC(=O)C)(C(=O)C)C3(CC2)C)C=1
)C
InChI:   InChI=1/C24H31ClO4/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/h11-13,17-19H,6-10H2,1-5H3/t13-,17+,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)=206.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.961 g/mol  logS: -5.30193  SlogP: 5.1066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166311  Sterimol/B1: 2.43056  Sterimol/B2: 4.03371  Sterimol/B3: 5.70894
  Sterimol/B4: 6.95654  Sterimol/L: 15.0168 
 
 Surface and Volume Properties
  Accessible surface: 587.225  Positive charged surface: 337.534  Negative charged surface: 249.692  Volume: 388.75
  Hydrophobic surface: 467.632  Hydrophilic surface: 119.593
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.