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PUBCHEM-ZINC06469406

 MMsINC code: MMs03750959
Type: Neutral
Formula: C19H30O
SMILES:   OC1CC2CCC3C4CCCC4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13-17,20H,3-6,8-10,12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.448 g/mol  logS: -7.03331  SlogP: 4.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255551  Sterimol/B1: 2.75433  Sterimol/B2: 2.84779  Sterimol/B3: 5.28563
  Sterimol/B4: 5.72376  Sterimol/L: 12.5097 
 
 Surface and Volume Properties
  Accessible surface: 477.999  Positive charged surface: 365.143  Negative charged surface: 112.856  Volume: 295
  Hydrophobic surface: 383.165  Hydrophilic surface: 94.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.