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PUBCHEM-ZINC05761382

 MMsINC code: MMs03374650
Type: Neutral
Formula: C22H32O2
SMILES:   O1c2c(CC3CCC4(C(C13C)C(CC4)C(O)C(C)C)C)cccc2
InChI:   InChI=1/C22H32O2/c1-14(2)19(23)17-10-12-21(3)11-9-16-13-15-7-5-6-8-18(15)24-22(16,4)20(17)21/h5-8,14,16-17,19-20,23H,9-13H2,1-4H3/t16-,17-,19+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -5.02675  SlogP: 4.83957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206071  Sterimol/B1: 2.82981  Sterimol/B2: 3.14108  Sterimol/B3: 5.0138
  Sterimol/B4: 8.54209  Sterimol/L: 12.6962 
 
 Surface and Volume Properties
  Accessible surface: 540.16  Positive charged surface: 369.838  Negative charged surface: 170.322  Volume: 344.375
  Hydrophobic surface: 459.445  Hydrophilic surface: 80.715
 
 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.