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PUBCHEM-ZINC05854042

 MMsINC code: MMs03418559
Type: Neutral
Formula: C24H32O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C#COCC)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C24H32O3/c1-4-27-14-11-22(26)21-8-7-19-18-6-5-16-15-17(25)9-12-23(16,2)20(18)10-13-24(19,21)3/h15,18-21H,4-10,12-13H2,1-3H3/t18-,19-,20-,21+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.517 g/mol  logS: -7.34051  SlogP: 4.70101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845612  Sterimol/B1: 2.93516  Sterimol/B2: 2.9537  Sterimol/B3: 4.00602
  Sterimol/B4: 8.17846  Sterimol/L: 17.4398 
 
 Surface and Volume Properties
  Accessible surface: 619.293  Positive charged surface: 423.649  Negative charged surface: 195.644  Volume: 379.875
  Hydrophobic surface: 485.813  Hydrophilic surface: 133.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.