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PUBCHEM-ZINC05294762

 MMsINC code: MMs03234308
Type: Tautomer
Formula: C22H34O2
SMILES:   O=C1/C(/CC2(C(CCC3C2CCC2(C3CCC2)C)C1(C)C)C)=C/O
InChI:   InChI=1/C22H34O2/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h13,15-18,23H,5-12H2,1-4H3/b14-13-/t15-,16+,17+,18-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -7.23753  SlogP: 5.6762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156911  Sterimol/B1: 2.26338  Sterimol/B2: 2.77661  Sterimol/B3: 5.81803
  Sterimol/B4: 6.61251  Sterimol/L: 14.2813 
 
 Surface and Volume Properties
  Accessible surface: 532.558  Positive charged surface: 373.988  Negative charged surface: 158.57  Volume: 346.75
  Hydrophobic surface: 404.103  Hydrophilic surface: 128.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03234305
PUBCHEM-ZINC05294762