MMsINC Database Search


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MMsINC code: MMs01612642

Type: Neutral
Formula: C₁₆H₁₂F₃NO₅

SMILES:

FC(F)(F)c1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1

InChI:

InChI=1/C16H12F3NO5/c17-16(18,19)12-1-3-14(4-2-12)24-8-11-6-13(20(21)22)5-10-7-23-9-25-15(10)11/h1-6H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6688 kcal/mol

Physical Properties
Molecular Weight: 355.268 g/mol	logS: -5.07086	SlogP: 4.9034	Reactive groups: 0

Topological Properties
Globularity: 0.01318	Sterimol/B1: 2.50401	Sterimol/B2: 2.77051	Sterimol/B3: 4.91011
Sterimol/B4: 6.56753	Sterimol/L: 15.798

Surface and Volume Properties
Accessible surface: 549.216	Positive charged surface: 249.602	Negative charged surface: 299.614	Volume: 280.625
Hydrophobic surface: 305.284	Hydrophilic surface: 243.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.