MMsINC Database Search


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MMsINC code: MMs00588853

Type: Neutral
Formula: C₁₁H₄F₅NO₄

SMILES:

FC(F)(C(F)(F)F)C=1Oc2c(cc([N+](=O)[O-])cc2)C(=O)C=1

InChI:

InChI=1/C11H4F5NO4/c12-10(13,11(14,15)16)9-4-7(18)6-3-5(17(19)20)1-2-8(6)21-9/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.887 kcal/mol

Physical Properties
Molecular Weight: 309.146 g/mol	logS: -5.35715	SlogP: 4.0912	Reactive groups: 1

Topological Properties
Globularity: 0.0435145	Sterimol/B1: 2.76041	Sterimol/B2: 2.78369	Sterimol/B3: 3.10613
Sterimol/B4: 6.08631	Sterimol/L: 13.918

Surface and Volume Properties
Accessible surface: 432.366	Positive charged surface: 103.293	Negative charged surface: 329.073	Volume: 206.5
Hydrophobic surface: 151.136	Hydrophilic surface: 281.23

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

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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Ions/Tautomers related molecules: no related molecules available.