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APOLLO-ZINC02386462

 MMsINC code: MMs00052015
Type: Neutral
Formula: C9H9FO3
SMILES:   Fc1ccc(cc1C(O)=O)CCO
InChI:   InChI=1/C9H9FO3/c10-8-2-1-6(3-4-11)5-7(8)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.166 g/mol  logS: -1.48175  SlogP: 1.05867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678833  Sterimol/B1: 2.6577  Sterimol/B2: 2.83803  Sterimol/B3: 3.00743
  Sterimol/B4: 5.93935  Sterimol/L: 11.5945 
 
 Surface and Volume Properties
  Accessible surface: 362.743  Positive charged surface: 220.154  Negative charged surface: 142.589  Volume: 160.25
  Hydrophobic surface: 216.904  Hydrophilic surface: 145.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00052016
APOLLO-ZINC02386462