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ASINEX-ZINC04453676

 MMsINC code: MMs00337809
Type: Tautomer
Formula: C17H21FN2O4
SMILES:   Fc1ccc(cc1)C\1N(CCCNCCO)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C17H21FN2O4/c1-11(22)14-15(12-3-5-13(18)6-4-12)20(17(24)16(14)23)9-2-7-19-8-10-21/h3-6,15,19,21-22H,2,7-10H2,1H3/b14-11-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.363 g/mol  logS: -2.16321  SlogP: 1.1776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134914  Sterimol/B1: 2.31053  Sterimol/B2: 4.10802  Sterimol/B3: 6.3783
  Sterimol/B4: 7.02429  Sterimol/L: 15.6232 
 
 Surface and Volume Properties
  Accessible surface: 590.606  Positive charged surface: 379.794  Negative charged surface: 210.812  Volume: 314.625
  Hydrophobic surface: 403.081  Hydrophilic surface: 187.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00337806
ASINEX-ZINC04453676