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ALFAAESAR-ZINC02390060

 MMsINC code: MMs00023132
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C11H14O2/c1-8(2)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.92011  SlogP: 2.43707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125402  Sterimol/B1: 2.15263  Sterimol/B2: 3.43406  Sterimol/B3: 3.55104
  Sterimol/B4: 4.68123  Sterimol/L: 12.8332 
 
 Surface and Volume Properties
  Accessible surface: 398.893  Positive charged surface: 258.7  Negative charged surface: 140.193  Volume: 188.875
  Hydrophobic surface: 262.4  Hydrophilic surface: 136.493
 
 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


MMs00023133
ALFAAESAR-ZINC02390060