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PUBCHEM-ZINC06031555

 MMsINC code: MMs03504124
Type: Neutral
Formula: C24H36O4
SMILES:   OC1CC2=CCC3C4CC(C)C(C(=O)COC(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H36O4/c1-14-11-20-18-6-5-16-12-17(26)7-9-23(16,3)19(18)8-10-24(20,4)22(14)21(27)13-28-15(2)25/h5,14,17-20,22,26H,6-13H2,1-4H3/t14-,17+,18-,19+,20+,22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -6.09165  SlogP: 4.3045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804996  Sterimol/B1: 2.47212  Sterimol/B2: 2.80006  Sterimol/B3: 4.31007
  Sterimol/B4: 8.93519  Sterimol/L: 18.8415 
 
 Surface and Volume Properties
  Accessible surface: 637.469  Positive charged surface: 442.163  Negative charged surface: 195.305  Volume: 393
  Hydrophobic surface: 459.559  Hydrophilic surface: 177.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.