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NCID-ZINC04748207

 MMsINC code: MMs02400229
Type: Neutral
Formula: C17H26O2
SMILES:   O1C(OCC(CC)C1CCC)(CC)c1ccccc1
InChI:   InChI=1/C17H26O2/c1-4-10-16-14(5-2)13-18-17(6-3,19-16)15-11-8-7-9-12-15/h7-9,11-12,14,16H,4-6,10,13H2,1-3H3/t14-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -4.34046  SlogP: 4.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263489  Sterimol/B1: 2.55794  Sterimol/B2: 2.75732  Sterimol/B3: 5.44228
  Sterimol/B4: 8.52257  Sterimol/L: 12.8186 
 
 Surface and Volume Properties
  Accessible surface: 510.978  Positive charged surface: 357.193  Negative charged surface: 153.785  Volume: 289
  Hydrophobic surface: 444.064  Hydrophilic surface: 66.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.