MMsINC Database Search


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MMsINC code: MMs02322195

Type: Neutral
Formula: C₁₅H₁₀F₃NO₄

SMILES:

FC(F)(F)c1ccc(Oc2cc(ccc2)C(=O)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C15H10F3NO4/c1-9(20)10-3-2-4-11(7-10)23-12-5-6-13(15(16,17)18)14(8-12)19(21)22/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6991 kcal/mol

Physical Properties
Molecular Weight: 325.242 g/mol	logS: -5.32664	SlogP: 4.92	Reactive groups: 0

Topological Properties
Globularity: 0.0987323	Sterimol/B1: 2.64719	Sterimol/B2: 3.15966	Sterimol/B3: 4.15481
Sterimol/B4: 6.28061	Sterimol/L: 14.378

Surface and Volume Properties
Accessible surface: 495.903	Positive charged surface: 191.878	Negative charged surface: 304.025	Volume: 260.125
Hydrophobic surface: 300.793	Hydrophilic surface: 195.11

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.