MMsINC Database Search


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MMsINC code: MMs00624029

Type: Neutral
Formula: C₁₅H₁₂F₃NO₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C15H12F3NO4/c1-2-22-11-4-6-12(7-5-11)23-14-8-3-10(15(16,17)18)9-13(14)19(20)21/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3146 kcal/mol

Physical Properties
Molecular Weight: 327.258 g/mol	logS: -5.39196	SlogP: 5.1161	Reactive groups: 0

Topological Properties
Globularity: 0.051425	Sterimol/B1: 3.05878	Sterimol/B2: 3.94402	Sterimol/B3: 4.03968
Sterimol/B4: 6.12496	Sterimol/L: 16.0903

Surface and Volume Properties
Accessible surface: 530.951	Positive charged surface: 234.805	Negative charged surface: 296.145	Volume: 265
Hydrophobic surface: 320.66	Hydrophilic surface: 210.291

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.