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ALFAAESAR-ZINC00135745

 MMsINC code: MMs00019785
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)CCc1ccc(cc1)C
InChI:   InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -1.77159  SlogP: 2.01219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063332  Sterimol/B1: 2.58558  Sterimol/B2: 3.25165  Sterimol/B3: 3.61664
  Sterimol/B4: 3.61899  Sterimol/L: 13.1157 
 
 Surface and Volume Properties
  Accessible surface: 378.669  Positive charged surface: 225.152  Negative charged surface: 153.517  Volume: 171.5
  Hydrophobic surface: 280.15  Hydrophilic surface: 98.519
 
 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


MMs00019786
ALFAAESAR-ZINC00135745