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ALFAAESAR-ZINC02575483

 MMsINC code: MMs00024071
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)CCCCCCc1ccccc1
InChI:   InChI=1/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.35855  SlogP: 3.26417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513394  Sterimol/B1: 2.12499  Sterimol/B2: 3.61741  Sterimol/B3: 3.61907
  Sterimol/B4: 3.97385  Sterimol/L: 16.9375 
 
 Surface and Volume Properties
  Accessible surface: 472.898  Positive charged surface: 313.53  Negative charged surface: 159.368  Volume: 224.125
  Hydrophobic surface: 374.427  Hydrophilic surface: 98.471
 
 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


MMs00024072
ALFAAESAR-ZINC02575483