MMsINC Database Search


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MMsINC code: MMs00588859

Type: Neutral
Formula: C₁₁H₅F₄NO₄

SMILES:

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

InChI:

InChI=1/C11H5F4NO4/c12-10(13)11(14,15)9-4-7(17)6-3-5(16(18)19)1-2-8(6)20-9/h1-4,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2827 kcal/mol

Physical Properties
Molecular Weight: 291.156 g/mol	logS: -4.80227	SlogP: 3.794	Reactive groups: 1

Topological Properties
Globularity: 0.0414032	Sterimol/B1: 2.74417	Sterimol/B2: 2.77269	Sterimol/B3: 3.03568
Sterimol/B4: 6.09851	Sterimol/L: 13.9166

Surface and Volume Properties
Accessible surface: 425.751	Positive charged surface: 125.295	Negative charged surface: 300.456	Volume: 203
Hydrophobic surface: 166.263	Hydrophilic surface: 259.488

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.