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ACROSORGANICS-ZINC04578881

 MMsINC code: MMs00018404
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)C(C(C)C)c1ccccc1
InChI:   InChI=1/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.64796  SlogP: 2.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233543  Sterimol/B1: 3.68777  Sterimol/B2: 3.81345  Sterimol/B3: 3.83098
  Sterimol/B4: 5.34147  Sterimol/L: 11.0856 
 
 Surface and Volume Properties
  Accessible surface: 383.765  Positive charged surface: 234.765  Negative charged surface: 149  Volume: 185.375
  Hydrophobic surface: 269.097  Hydrophilic surface: 114.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00018405
ACROSORGANICS-ZINC04578881