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ASINEX-ZINC04453676

 MMsINC code: MMs00337807
Type: Tautomer
Formula: C17H21FN2O4
SMILES:   Fc1ccc(cc1)C1N(CCCNCCO)C(=O)C(=O)C1C(=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/h3-6,14-15,19,21H,2,7-10H2,1H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.363 g/mol  logS: -2.06155  SlogP: 0.5508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108185  Sterimol/B1: 2.43814  Sterimol/B2: 4.9175  Sterimol/B3: 5.48746
  Sterimol/B4: 6.3212  Sterimol/L: 16.0847 
 
 Surface and Volume Properties
  Accessible surface: 576.824  Positive charged surface: 369.732  Negative charged surface: 207.092  Volume: 310.125
  Hydrophobic surface: 404.767  Hydrophilic surface: 172.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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