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ASINEX-ZINC04453676

 MMsINC code: MMs00337811
Type: Ionized
Formula: C17H22FN2O4+
SMILES:   Fc1ccc(cc1)C1N(CCC[NH2+]CCO)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/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.371 g/mol  logS: -2.03716  SlogP: -0.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891978  Sterimol/B1: 3.11354  Sterimol/B2: 4.48106  Sterimol/B3: 4.5938
  Sterimol/B4: 7.19523  Sterimol/L: 16.4283 
 
 Surface and Volume Properties
  Accessible surface: 591.675  Positive charged surface: 387.008  Negative charged surface: 204.666  Volume: 317
  Hydrophobic surface: 407.14  Hydrophilic surface: 184.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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