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PUBCHEM-ZINC04127946

 MMsINC code: MMs03093296
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2(C3C(C4CCC(=O)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-16,20H,3-10H2,1-2H3/t13-,14-,15+,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.14422  SlogP: 3.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135337  Sterimol/B1: 2.17314  Sterimol/B2: 3.65745  Sterimol/B3: 4.93003
  Sterimol/B4: 5.24796  Sterimol/L: 13.8769 
 
 Surface and Volume Properties
  Accessible surface: 483.975  Positive charged surface: 346.223  Negative charged surface: 137.752  Volume: 295.375
  Hydrophobic surface: 355.662  Hydrophilic surface: 128.313
 
 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.