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PUBCHEM-ZINC05764400

 MMsINC code: MMs03377902
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CC=C
InChI:   InChI=1/C21H30O2/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/h3,13,16-19,23H,1,4-12H2,2H3/t16-,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.64045  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119846  Sterimol/B1: 2.17794  Sterimol/B2: 3.83152  Sterimol/B3: 4.80824
  Sterimol/B4: 5.77127  Sterimol/L: 16.2587 
 
 Surface and Volume Properties
  Accessible surface: 533.035  Positive charged surface: 363.821  Negative charged surface: 169.214  Volume: 328.625
  Hydrophobic surface: 399.696  Hydrophilic surface: 133.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.