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ACROSORGANICS-ZINC00391945

 MMsINC code: MMs00007357
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)C1CCc2c(C1)cccc2
InChI:   InChI=1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -1.87132  SlogP: 1.87604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595036  Sterimol/B1: 2.83856  Sterimol/B2: 3.00249  Sterimol/B3: 4.12076
  Sterimol/B4: 4.15979  Sterimol/L: 11.8029 
 
 Surface and Volume Properties
  Accessible surface: 371.716  Positive charged surface: 230.038  Negative charged surface: 141.678  Volume: 175.875
  Hydrophobic surface: 279.646  Hydrophilic surface: 92.07
 
 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


MMs00007358
ACROSORGANICS-ZINC00391945