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PUBCHEM-ZINC06066703

 MMsINC code: MMs03519595
Type: Neutral
Formula: C24H30O6
SMILES:   O1C23C(C4CC(C)C(O)(C(=O)COC(=O)C)C4(CC12)C)CCC1=CC(=O)C=CC13
C
InChI:   InChI=1/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h7-8,10,13,17-18,20,28H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,20-,21-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -3.96753  SlogP: 2.5349  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885705  Sterimol/B1: 2.56335  Sterimol/B2: 3.74118  Sterimol/B3: 4.17333
  Sterimol/B4: 7.25119  Sterimol/L: 18.9391 
 
 Surface and Volume Properties
  Accessible surface: 626.089  Positive charged surface: 393.482  Negative charged surface: 232.608  Volume: 387.5
  Hydrophobic surface: 438.255  Hydrophilic surface: 187.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.