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PUBCHEM-ZINC05733143

 MMsINC code: MMs03364140
Type: Neutral
Formula: C13H26O2
SMILES:   OC(\C=C/C(C(C)C)CCC(CO)C)C
InChI:   InChI=1/C13H26O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h6,8,10-15H,5,7,9H2,1-4H3/b8-6-/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -2.88005  SlogP: 2.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154232  Sterimol/B1: 2.25441  Sterimol/B2: 2.34989  Sterimol/B3: 4.83946
  Sterimol/B4: 8.22744  Sterimol/L: 12.7222 
 
 Surface and Volume Properties
  Accessible surface: 475.315  Positive charged surface: 359.966  Negative charged surface: 115.349  Volume: 246
  Hydrophobic surface: 302.747  Hydrophilic surface: 172.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.