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ALFAAESAR-ZINC02168376

 MMsINC code: MMs00022705
Type: Neutral
Formula: C14H18O3
SMILES:   OC(=O)CCCCCCC(=O)c1ccccc1
InChI:   InChI=1/C14H18O3/c15-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.88345  SlogP: 3.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139044  Sterimol/B1: 2.37391  Sterimol/B2: 2.377  Sterimol/B3: 3.418
  Sterimol/B4: 4.49576  Sterimol/L: 18.3617 
 
 Surface and Volume Properties
  Accessible surface: 503.566  Positive charged surface: 322.039  Negative charged surface: 181.527  Volume: 243
  Hydrophobic surface: 372.817  Hydrophilic surface: 130.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00022706
ALFAAESAR-ZINC02168376