MMsINC Database Search


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MMsINC code: MMs00104066

Type: Ionized
Formula: C₁₆H₂₀FN₂O₃+

SMILES:

Fc1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H19FN2O3/c1-10(20)13-14(11-5-4-6-12(17)9-11)19(8-7-18(2)3)16(22)15(13)21/h4-6,9,13-14H,7-8H2,1-3H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.935 kcal/mol

Physical Properties
Molecular Weight: 307.345 g/mol	logS: -2.16888	SlogP: -0.2767	Reactive groups: 0

Topological Properties
Globularity: 0.195379	Sterimol/B1: 2.30354	Sterimol/B2: 3.35211	Sterimol/B3: 5.09843
Sterimol/B4: 9.42131	Sterimol/L: 12.3612

Surface and Volume Properties
Accessible surface: 545.782	Positive charged surface: 347.768	Negative charged surface: 198.015	Volume: 293.375
Hydrophobic surface: 389.81	Hydrophilic surface: 155.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00104061
ASINEX-ZINC00269298