MMsINC Database Search


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MMsINC code: MMs00621613

Type: Neutral
Formula: C₁₀H₄F₃NO₄

SMILES:

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

InChI:

InChI=1/C10H4F3NO4/c11-10(12,13)9-4-7(15)6-3-5(14(16)17)1-2-8(6)18-9/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.17 kcal/mol

Physical Properties
Molecular Weight: 259.139 g/mol	logS: -4.65381	SlogP: 3.036	Reactive groups: 1

Topological Properties
Globularity: 0.014686	Sterimol/B1: 2.15566	Sterimol/B2: 2.81462	Sterimol/B3: 2.88109
Sterimol/B4: 5.94737	Sterimol/L: 12.7801

Surface and Volume Properties
Accessible surface: 396.289	Positive charged surface: 104.843	Negative charged surface: 291.446	Volume: 182.625
Hydrophobic surface: 162.273	Hydrophilic surface: 234.016

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.