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PUBCHEM-ZINC04655321

 MMsINC code: MMs03147655
Type: Neutral
Formula: C20H28O
SMILES:   O=C1CCC2(C3C(C4=C(CC3)C(CC4)(C)C)CCC2=C1)C
InChI:   InChI=1/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.443 g/mol  logS: -6.04379  SlogP: 5.2186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163015  Sterimol/B1: 2.33504  Sterimol/B2: 3.65322  Sterimol/B3: 4.38897
  Sterimol/B4: 5.93519  Sterimol/L: 13.5382 
 
 Surface and Volume Properties
  Accessible surface: 502.32  Positive charged surface: 348.634  Negative charged surface: 153.686  Volume: 306
  Hydrophobic surface: 402.693  Hydrophilic surface: 99.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.