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ACROSORGANICS-ZINC00155786

 MMsINC code: MMs00005267
Type: Neutral
Formula: C13H15FO2
SMILES:   Fc1cc(ccc1)C1(CCCCC1)C(O)=O
InChI:   InChI=1/C13H15FO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.259 g/mol  logS: -3.55789  SlogP: 3.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181434  Sterimol/B1: 3.06732  Sterimol/B2: 3.16474  Sterimol/B3: 4.3863
  Sterimol/B4: 5.07898  Sterimol/L: 12.0764 
 
 Surface and Volume Properties
  Accessible surface: 402.57  Positive charged surface: 246.214  Negative charged surface: 156.355  Volume: 209.875
  Hydrophobic surface: 337.451  Hydrophilic surface: 65.119
 
 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


MMs00005268
ACROSORGANICS-ZINC00155786