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PUBCHEM-ZINC04655292

 MMsINC code: MMs03147634
Type: Neutral
Formula: C21H28O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)C4(C=C3)C)CCC2=C1)C
InChI:   InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3/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)=131.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.85128  SlogP: 4.4995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252544  Sterimol/B1: 2.27703  Sterimol/B2: 2.37442  Sterimol/B3: 6.47922
  Sterimol/B4: 6.71963  Sterimol/L: 13.2623 
 
 Surface and Volume Properties
  Accessible surface: 509.591  Positive charged surface: 355.943  Negative charged surface: 153.648  Volume: 319.875
  Hydrophobic surface: 423.606  Hydrophilic surface: 85.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.