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CHEMDIV-ZINC00266788

MMsINC code: MMs00848387

Type: Ionized
Formula: C12H11FNO3-
SMILES:   Fc1ccc(cc1)CN1C(CCC1=O)C(=O)[O-]
InChI:   InChI=1/C12H12FNO3/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15/h1-4,10H,5-7H2,(H,16,17)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.222 g/mol  logS: -2.20882  SlogP: 0.333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140543  Sterimol/B1: 3.37771  Sterimol/B2: 3.54934  Sterimol/B3: 3.55762
  Sterimol/B4: 5.46946  Sterimol/L: 11.7801 
 
 Surface and Volume Properties
  Accessible surface: 417.163  Positive charged surface: 218.119  Negative charged surface: 199.044  Volume: 209.75
  Hydrophobic surface: 301.051  Hydrophilic surface: 116.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00848386
CHEMDIV-ZINC00266788