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PUBCHEM-ZINC04314613

 MMsINC code: MMs03113321
Type: Neutral
Formula: C24H36O3
SMILES:   O1CCCCC1OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H36O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-20,22H,3-5,7-15H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.549 g/mol  logS: -4.63362  SlogP: 5.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841157  Sterimol/B1: 2.07091  Sterimol/B2: 3.83358  Sterimol/B3: 5.11875
  Sterimol/B4: 6.26177  Sterimol/L: 17.5723 
 
 Surface and Volume Properties
  Accessible surface: 607.039  Positive charged surface: 465.117  Negative charged surface: 141.922  Volume: 382.375
  Hydrophobic surface: 526.258  Hydrophilic surface: 80.781
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.