MMsINC Database Search


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MMsINC code: MMs00744296

Type: Neutral
Formula: C₁₀H₅F₆NO₄

SMILES:

FC(F)(F)C(C(Oc1ccc([N+](=O)[O-])cc1)=O)C(F)(F)F

InChI:

InChI=1/C10H5F6NO4/c11-9(12,13)7(10(14,15)16)8(18)21-6-3-1-5(2-4-6)17(19)20/h1-4,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9547 kcal/mol

Physical Properties
Molecular Weight: 317.141 g/mol	logS: -4.44373	SlogP: 4.0808	Reactive groups: 1

Topological Properties
Globularity: 0.0862879	Sterimol/B1: 2.48245	Sterimol/B2: 3.61038	Sterimol/B3: 3.82541
Sterimol/B4: 5.04534	Sterimol/L: 13.9974

Surface and Volume Properties
Accessible surface: 437.399	Positive charged surface: 114.587	Negative charged surface: 322.812	Volume: 206.125
Hydrophobic surface: 158.627	Hydrophilic surface: 278.772

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.