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PUBCHEM-ZINC03874257

 MMsINC code: MMs03082217
Type: Neutral
Formula: C24H36O4
SMILES:   O1C(CCCC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C
InChI:   InChI=1/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h9-10,13,15-17,19-21,23H,5-8,11-12,14H2,1-4H3/t15-,16-,17-,19+,20-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -4.63206  SlogP: 5.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918714  Sterimol/B1: 2.38794  Sterimol/B2: 2.94163  Sterimol/B3: 4.07126
  Sterimol/B4: 10.1545  Sterimol/L: 15.6026 
 
 Surface and Volume Properties
  Accessible surface: 630.526  Positive charged surface: 458.833  Negative charged surface: 171.693  Volume: 402.875
  Hydrophobic surface: 495.311  Hydrophilic surface: 135.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.