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ALFAAESAR-ZINC00156228

 MMsINC code: MMs00020069
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)CC1Cc2c(C1)cccc2
InChI:   InChI=1/C11H12O2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h1-4,8H,5-7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.18477  SlogP: 1.87604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471535  Sterimol/B1: 2.88602  Sterimol/B2: 2.96339  Sterimol/B3: 3.4233
  Sterimol/B4: 4.39602  Sterimol/L: 12.7722 
 
 Surface and Volume Properties
  Accessible surface: 381.458  Positive charged surface: 235.459  Negative charged surface: 145.999  Volume: 177.125
  Hydrophobic surface: 289.062  Hydrophilic surface: 92.396
 
 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


MMs00020070
ALFAAESAR-ZINC00156228