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MDPI-ZINC03848664

 MMsINC code: MMs02181923
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C11H14O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -3.37386  SlogP: 2.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104017  Sterimol/B1: 2.46555  Sterimol/B2: 3.41616  Sterimol/B3: 3.98359
  Sterimol/B4: 4.77224  Sterimol/L: 12.7263 
 
 Surface and Volume Properties
  Accessible surface: 394.225  Positive charged surface: 244.772  Negative charged surface: 149.453  Volume: 186.875
  Hydrophobic surface: 255.528  Hydrophilic surface: 138.697
 
 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


MMs02181924
MDPI-ZINC03848664