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NCID-ZINC05080442

 MMsINC code: MMs02437106
Type: Neutral
Formula: C22H34O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(O)(C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C22H34O2/c1-20(2,24)19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,3)18(16)10-12-22(17,19)4/h13,16-19,24H,5-12H2,1-4H3/t16-,17+,18+,19-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -6.44862  SlogP: 4.9054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.30524  Sterimol/B1: 2.29528  Sterimol/B2: 2.66835  Sterimol/B3: 6.29651
  Sterimol/B4: 6.57046  Sterimol/L: 12.5931 
 
 Surface and Volume Properties
  Accessible surface: 520.045  Positive charged surface: 367.8  Negative charged surface: 152.245  Volume: 343.25
  Hydrophobic surface: 395.626  Hydrophilic surface: 124.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.