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ALFAAESAR-ZINC02575484

 MMsINC code: MMs00024073
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)CCCCCCCc1ccccc1
InChI:   InChI=1/C14H20O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -3.87377  SlogP: 3.65427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490183  Sterimol/B1: 2.72259  Sterimol/B2: 3.6172  Sterimol/B3: 3.62248
  Sterimol/B4: 4.16914  Sterimol/L: 18.0146 
 
 Surface and Volume Properties
  Accessible surface: 502.576  Positive charged surface: 340.108  Negative charged surface: 162.468  Volume: 241.25
  Hydrophobic surface: 405.209  Hydrophilic surface: 97.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00024074
ALFAAESAR-ZINC02575484