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PUBCHEM-ZINC06761620

 MMsINC code: MMs03854951
Type: Neutral
Formula: C20H26O2
SMILES:   Oc1cc2CCC3C4CCC(C(=O)C)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.426 g/mol  logS: -5.76992  SlogP: 4.45347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1423  Sterimol/B1: 2.27941  Sterimol/B2: 2.3648  Sterimol/B3: 5.20446
  Sterimol/B4: 6.65278  Sterimol/L: 14.5027 
 
 Surface and Volume Properties
  Accessible surface: 506.911  Positive charged surface: 335.616  Negative charged surface: 171.295  Volume: 307.25
  Hydrophobic surface: 412.872  Hydrophilic surface: 94.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.