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NIH-ZINC00439805

 MMsINC code: MMs02521566
Type: Neutral
Formula: C14H14FNO3
SMILES:   Fc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1
InChI:   InChI=1/C14H14FNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.268 g/mol  logS: -1.80925  SlogP: 2.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214569  Sterimol/B1: 2.48837  Sterimol/B2: 3.76638  Sterimol/B3: 5.06949
  Sterimol/B4: 5.84455  Sterimol/L: 11.9677 
 
 Surface and Volume Properties
  Accessible surface: 460.427  Positive charged surface: 272.576  Negative charged surface: 187.851  Volume: 237.125
  Hydrophobic surface: 334.855  Hydrophilic surface: 125.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02521567
NIH-ZINC00439805