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PUBCHEM-ZINC06398361

 MMsINC code: MMs03707106
Type: Neutral
Formula: C22H36O2
SMILES:   O(CCC)C1CCC2C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C
InChI:   InChI=1/C22H36O2/c1-4-13-24-20-8-7-18-17-6-5-15-14-16(23)9-11-21(15,2)19(17)10-12-22(18,20)3/h14,16-20,23H,4-13H2,1-3H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.12419  SlogP: 5.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128629  Sterimol/B1: 2.43426  Sterimol/B2: 2.91164  Sterimol/B3: 5.32912
  Sterimol/B4: 6.91824  Sterimol/L: 17.4648 
 
 Surface and Volume Properties
  Accessible surface: 584.374  Positive charged surface: 444.338  Negative charged surface: 140.036  Volume: 355.875
  Hydrophobic surface: 469.18  Hydrophilic surface: 115.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.