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APOLLO-ZINC00154533

 MMsINC code: MMs00044521
Type: Neutral
Formula: C11H12FNO3
SMILES:   Fc1cc(ccc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.219 g/mol  logS: -1.89066  SlogP: 0.95747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160277  Sterimol/B1: 1.9829  Sterimol/B2: 3.17937  Sterimol/B3: 3.73273
  Sterimol/B4: 7.57863  Sterimol/L: 11.1536 
 
 Surface and Volume Properties
  Accessible surface: 424.673  Positive charged surface: 228.911  Negative charged surface: 195.762  Volume: 203.25
  Hydrophobic surface: 299.424  Hydrophilic surface: 125.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00044522
APOLLO-ZINC00154533