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PUBCHEM-ZINC00643133

 MMsINC code: MMs02719037
Type: Neutral
Formula: C24H36O4
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)(CC1)C)=CC3)C
InChI:   InChI=1/C24H36O4/c1-15(25)27-21-9-8-19-18-7-6-17-14-22(3,28-16(2)26)12-13-23(17,4)20(18)10-11-24(19,21)5/h6,18-21H,7-14H2,1-5H3/t18-,19+,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)=211.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -5.18008  SlogP: 5.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167172  Sterimol/B1: 3.03832  Sterimol/B2: 3.29988  Sterimol/B3: 4.77058
  Sterimol/B4: 8.17174  Sterimol/L: 14.9518 
 
 Surface and Volume Properties
  Accessible surface: 611.374  Positive charged surface: 421.455  Negative charged surface: 189.919  Volume: 388.125
  Hydrophobic surface: 503.329  Hydrophilic surface: 108.045
 
 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.