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PUBCHEM-ZINC05645053

 MMsINC code: MMs03333556
Type: Neutral
Formula: C24H34O5
SMILES:   O1C2C=C(OCC3C4(C(CCC3(O)C)C(C)(C)C(O)CC4)C)C=CC2=CCC1=O
InChI:   InChI=1/C24H34O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-7,13,17-20,25,27H,8-12,14H2,1-4H3/t17-,18+,19-,20+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -4.16818  SlogP: 3.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115535  Sterimol/B1: 2.54579  Sterimol/B2: 3.23626  Sterimol/B3: 5.71071
  Sterimol/B4: 6.2634  Sterimol/L: 16.9823 
 
 Surface and Volume Properties
  Accessible surface: 635.141  Positive charged surface: 434.957  Negative charged surface: 200.184  Volume: 394.375
  Hydrophobic surface: 422.053  Hydrophilic surface: 213.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.