MMsINC Database Search


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MMsINC code: MMs01526741

Type: Ionized
Formula: C₁₀H₈F₃N₂O₄-

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(C(=O)[O-])C)cc1

InChI:

InChI=1/C10H9F3N2O4/c1-5(9(16)17)14-7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-5,14H,1H3,(H,16,17)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4534 kcal/mol

Physical Properties
Molecular Weight: 277.178 g/mol	logS: -3.61162	SlogP: 1.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0682755	Sterimol/B1: 2.23528	Sterimol/B2: 2.7939	Sterimol/B3: 4.42543
Sterimol/B4: 6.39047	Sterimol/L: 12.7031

Surface and Volume Properties
Accessible surface: 430.052	Positive charged surface: 136.948	Negative charged surface: 293.103	Volume: 206.625
Hydrophobic surface: 151.5	Hydrophilic surface: 278.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs01526740
ENAMINE-ZINC03884673