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PUBCHEM-ZINC06931316

 MMsINC code: MMs03905638
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.047 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: 0.277144  Sterimol/B1: 2.27132  Sterimol/B2: 3.6573  Sterimol/B3: 4.84592
  Sterimol/B4: 7.41269  Sterimol/L: 13.7177 
 
 Surface and Volume Properties
  Accessible surface: 521.402  Positive charged surface: 358.456  Negative charged surface: 162.946  Volume: 322
  Hydrophobic surface: 386.427  Hydrophilic surface: 134.975
 
 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.