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ALFAAESAR-ZINC01712905

 MMsINC code: MMs00022042
Type: Neutral
Formula: C12H14O3
SMILES:   OC(=O)CCCCC(=O)c1ccccc1
InChI:   InChI=1/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -1.85301  SlogP: 2.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157169  Sterimol/B1: 2.37387  Sterimol/B2: 2.37695  Sterimol/B3: 3.43348
  Sterimol/B4: 4.42415  Sterimol/L: 15.8757 
 
 Surface and Volume Properties
  Accessible surface: 442.811  Positive charged surface: 267.844  Negative charged surface: 174.966  Volume: 205.25
  Hydrophobic surface: 311.853  Hydrophilic surface: 130.958
 
 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


MMs00022043
ALFAAESAR-ZINC01712905