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NCID-ZINC01682760

 MMsINC code: MMs02316413
Type: Neutral
Formula: C10H12FNO2
SMILES:   Fc1ccccc1NC(OC(C)C)=O
InChI:   InChI=1/C10H12FNO2/c1-7(2)14-10(13)12-9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.209 g/mol  logS: -2.61319  SlogP: 2.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738723  Sterimol/B1: 2.11514  Sterimol/B2: 3.97188  Sterimol/B3: 4.09858
  Sterimol/B4: 4.87147  Sterimol/L: 13.2788 
 
 Surface and Volume Properties
  Accessible surface: 407.691  Positive charged surface: 246.24  Negative charged surface: 161.451  Volume: 186.5
  Hydrophobic surface: 313.622  Hydrophilic surface: 94.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.