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PUBCHEM-ZINC06931371

 MMsINC code: MMs03905666
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)CC=C
InChI:   InChI=1/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,5,7,13,17-19,22-23H,1,4,6,8-12H2,2H3/t17-,18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.90999  SlogP: 4.55547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100834  Sterimol/B1: 1.969  Sterimol/B2: 4.3037  Sterimol/B3: 4.71709
  Sterimol/B4: 5.69025  Sterimol/L: 17.026 
 
 Surface and Volume Properties
  Accessible surface: 539.124  Positive charged surface: 364.351  Negative charged surface: 174.773  Volume: 327.375
  Hydrophobic surface: 399.862  Hydrophilic surface: 139.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.