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MDPI-ZINC01843539

 MMsINC code: MMs02176158
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)C(CC)c1ccc(cc1)C
InChI:   InChI=1/C11H14O2/c1-3-10(11(12)13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.60666  SlogP: 2.57322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127679  Sterimol/B1: 2.46878  Sterimol/B2: 2.87352  Sterimol/B3: 4.07156
  Sterimol/B4: 4.11941  Sterimol/L: 11.8269 
 
 Surface and Volume Properties
  Accessible surface: 393.121  Positive charged surface: 249.696  Negative charged surface: 143.424  Volume: 186.5
  Hydrophobic surface: 294.546  Hydrophilic surface: 98.575
 
 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


MMs02176159
MDPI-ZINC01843539