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MMsINC code: MMs02257782

Type: Ionized
Formula: C₁₃H₁₆FN₂O₂+

SMILES:

Fc1cc2c([nH]cc2CC([NH3+])C(OCC)=O)cc1

InChI:

InChI=1/C13H15FN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2275 kcal/mol

Physical Properties
Molecular Weight: 251.281 g/mol	logS: -2.40714	SlogP: 1.02307	Reactive groups: 0

Topological Properties
Globularity: 0.0823812	Sterimol/B1: 2.58097	Sterimol/B2: 3.41945	Sterimol/B3: 4.09969
Sterimol/B4: 6.11344	Sterimol/L: 14.1623

Surface and Volume Properties
Accessible surface: 484.931	Positive charged surface: 318.335	Negative charged surface: 162.779	Volume: 239.5
Hydrophobic surface: 332.443	Hydrophilic surface: 152.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02257781
NCID-ZINC01605584