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PUBCHEM-ZINC01445768

 MMsINC code: MMs02806356
Type: Neutral
Formula: C24H36O3
SMILES:   O1C(CCC1=O)(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C24H36O3/c1-22-11-8-16(25)14-15(22)4-5-17-18-6-7-20(23(18,2)12-9-19(17)22)24(3)13-10-21(26)27-24/h4,16-20,25H,5-14H2,1-3H3/t16-,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)=196.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.549 g/mol  logS: -6.11731  SlogP: 5.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146272  Sterimol/B1: 2.97543  Sterimol/B2: 3.1607  Sterimol/B3: 5.27962
  Sterimol/B4: 5.47707  Sterimol/L: 15.7636 
 
 Surface and Volume Properties
  Accessible surface: 560.125  Positive charged surface: 396.968  Negative charged surface: 163.157  Volume: 374.875
  Hydrophobic surface: 418.872  Hydrophilic surface: 141.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.