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IBS-ZINC02112931

 MMsINC code: MMs01788018
Type: Neutral
Formula: C22H34O2
SMILES:   OC1CC2=CCC3C4CC(C)C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17-,18-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.68348  SlogP: 4.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102225  Sterimol/B1: 2.54096  Sterimol/B2: 2.87859  Sterimol/B3: 4.51254
  Sterimol/B4: 6.03989  Sterimol/L: 16.0338 
 
 Surface and Volume Properties
  Accessible surface: 548.218  Positive charged surface: 397.61  Negative charged surface: 150.608  Volume: 347.25
  Hydrophobic surface: 420.605  Hydrophilic surface: 127.613
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.