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PUBCHEM-ZINC05768014

 MMsINC code: MMs03380544
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C\C1CC(=CC(C)C1C)C)CC
InChI:   InChI=1/C14H22O/c1-5-14(15)7-6-13-9-10(2)8-11(3)12(13)4/h6-8,11-13H,5,9H2,1-4H3/b7-6+/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.62823  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890976  Sterimol/B1: 3.28987  Sterimol/B2: 3.58875  Sterimol/B3: 4.5481
  Sterimol/B4: 4.73813  Sterimol/L: 14.1628 
 
 Surface and Volume Properties
  Accessible surface: 467.849  Positive charged surface: 334.153  Negative charged surface: 133.696  Volume: 237.125
  Hydrophobic surface: 365.512  Hydrophilic surface: 102.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.