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ENAMINE-ZINC03252605

 MMsINC code: MMs01331583
Type: Neutral
Formula: C12H13FN2O4
SMILES:   Fc1ccc(cc1)C(=O)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C12H13FN2O4/c13-8-3-1-7(2-4-8)11(17)15-9(12(18)19)5-6-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.244 g/mol  logS: -2.18408  SlogP: 0.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943126  Sterimol/B1: 2.31729  Sterimol/B2: 4.44615  Sterimol/B3: 5.21707
  Sterimol/B4: 5.25061  Sterimol/L: 13.5069 
 
 Surface and Volume Properties
  Accessible surface: 478.059  Positive charged surface: 266.723  Negative charged surface: 211.335  Volume: 229.625
  Hydrophobic surface: 254.36  Hydrophilic surface: 223.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01331584
ENAMINE-ZINC03252605