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MMsINC code: MMs01684316

Type: Ionized
Formula: C₁₇H₂₀FN₂O₄+

SMILES:

Fc1ccc(cc1)C([NH2+]CC(O)COc1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C17H19FN2O4/c1-12(13-5-7-14(18)8-6-13)19-10-16(21)11-24-17-4-2-3-15(9-17)20(22)23/h2-9,12,16,19,21H,10-11H2,1H3/p+1/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.797 kcal/mol

Physical Properties
Molecular Weight: 335.355 g/mol	logS: -4.15559	SlogP: 1.8937	Reactive groups: 0

Topological Properties
Globularity: 0.038948	Sterimol/B1: 2.30417	Sterimol/B2: 2.33108	Sterimol/B3: 4.9829
Sterimol/B4: 6.62024	Sterimol/L: 19.7103

Surface and Volume Properties
Accessible surface: 607.541	Positive charged surface: 336.226	Negative charged surface: 271.315	Volume: 314.625
Hydrophobic surface: 454.366	Hydrophilic surface: 153.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01684315
ENAMINE-ZINC06603055