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ACROSORGANICS-ZINC02379443

 MMsINC code: MMs00013397
Type: Neutral
Formula: C13H16FNO4
SMILES:   Fc1ccc(cc1)C(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.272 g/mol  logS: -2.88028  SlogP: 2.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108141  Sterimol/B1: 2.9591  Sterimol/B2: 3.90494  Sterimol/B3: 4.03301
  Sterimol/B4: 4.9192  Sterimol/L: 14.5306 
 
 Surface and Volume Properties
  Accessible surface: 493.731  Positive charged surface: 285.19  Negative charged surface: 208.542  Volume: 246.5
  Hydrophobic surface: 324.404  Hydrophilic surface: 169.327
 
 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


MMs00013398
ACROSORGANICS-ZINC02379443