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ACROSORGANICS-ZINC00155787

 MMsINC code: MMs00005269
Type: Neutral
Formula: C12H13FO2
SMILES:   Fc1ccc(cc1)C1(CCCC1)C(O)=O
InChI:   InChI=1/C12H13FO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.232 g/mol  logS: -3.04267  SlogP: 2.7221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171699  Sterimol/B1: 2.8654  Sterimol/B2: 3.19478  Sterimol/B3: 3.63544
  Sterimol/B4: 6.18105  Sterimol/L: 11.1945 
 
 Surface and Volume Properties
  Accessible surface: 391.232  Positive charged surface: 224.841  Negative charged surface: 166.391  Volume: 196
  Hydrophobic surface: 320.451  Hydrophilic surface: 70.781
 
 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


MMs00005270
ACROSORGANICS-ZINC00155787