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IFLAB-ZINC05258688

 MMsINC code: MMs02087740
Type: Neutral
Formula: C13H17FN2O4
SMILES:   Fc1cc(NC(=O)CC(NCCCO)C(O)=O)ccc1
InChI:   InChI=1/C13H17FN2O4/c14-9-3-1-4-10(7-9)16-12(18)8-11(13(19)20)15-5-2-6-17/h1,3-4,7,11,15,17H,2,5-6,8H2,(H,16,18)(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.287 g/mol  logS: -1.52588  SlogP: 0.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036049  Sterimol/B1: 2.76946  Sterimol/B2: 2.9245  Sterimol/B3: 3.09686
  Sterimol/B4: 8.21469  Sterimol/L: 14.8432 
 
 Surface and Volume Properties
  Accessible surface: 529.394  Positive charged surface: 341.09  Negative charged surface: 188.304  Volume: 256.75
  Hydrophobic surface: 344.526  Hydrophilic surface: 184.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.