MMsINC Database Search


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MMsINC code: MMs01824100

Type: Neutral
Formula: C₁₁H₇F₆NO₄

SMILES:

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

InChI:

InChI=1/C11H7F6NO4/c1-9(10(12,13)14,11(15,16)17)8(19)22-7-4-2-6(3-5-7)18(20)21/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4683 kcal/mol

Physical Properties
Molecular Weight: 331.168 g/mol	logS: -4.6455	SlogP: 4.4709	Reactive groups: 1

Topological Properties
Globularity: 0.0858865	Sterimol/B1: 2.24672	Sterimol/B2: 3.4428	Sterimol/B3: 4.18924
Sterimol/B4: 5.19777	Sterimol/L: 13.8481

Surface and Volume Properties
Accessible surface: 453.43	Positive charged surface: 130.44	Negative charged surface: 322.99	Volume: 225.875
Hydrophobic surface: 179.429	Hydrophilic surface: 274.001

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.