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ACROSORGANICS-ZINC00073729

 MMsINC code: MMs00003720
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)CCCc1ccc(cc1)C
InChI:   InChI=1/C11H14O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.28681  SlogP: 2.40229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785598  Sterimol/B1: 3.03944  Sterimol/B2: 3.61605  Sterimol/B3: 3.62045
  Sterimol/B4: 3.85428  Sterimol/L: 14.1281 
 
 Surface and Volume Properties
  Accessible surface: 409.477  Positive charged surface: 252.539  Negative charged surface: 156.938  Volume: 190
  Hydrophobic surface: 311.576  Hydrophilic surface: 97.901
 
 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


MMs00003721
ACROSORGANICS-ZINC00073729