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ASINEX-ZINC00348420

 MMsINC code: MMs00122148
Type: Neutral
Formula: C12H14FNO2
SMILES:   Fc1cc(ccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C12H14FNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.247 g/mol  logS: -2.52101  SlogP: 1.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378046  Sterimol/B1: 2.77041  Sterimol/B2: 3.32681  Sterimol/B3: 3.47872
  Sterimol/B4: 4.91773  Sterimol/L: 14.4544 
 
 Surface and Volume Properties
  Accessible surface: 443.848  Positive charged surface: 280.689  Negative charged surface: 163.158  Volume: 212.375
  Hydrophobic surface: 393.001  Hydrophilic surface: 50.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.