MMsINC Database Search


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MMsINC code: MMs01508388

Type: Neutral
Formula: C₁₇H₁₅F₂NO₄

SMILES:

FC(F)Oc1cc(ccc1)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H15F2NO4/c1-2-23-16(22)11-6-8-13(9-7-11)20-15(21)12-4-3-5-14(10-12)24-17(18)19/h3-10,17H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7921 kcal/mol

Physical Properties
Molecular Weight: 335.306 g/mol	logS: -4.19806	SlogP: 4.1369	Reactive groups: 0

Topological Properties
Globularity: 0.01279	Sterimol/B1: 2.50129	Sterimol/B2: 3.20961	Sterimol/B3: 3.51513
Sterimol/B4: 4.56108	Sterimol/L: 20.3752

Surface and Volume Properties
Accessible surface: 582.133	Positive charged surface: 322.818	Negative charged surface: 259.315	Volume: 294.125
Hydrophobic surface: 395.817	Hydrophilic surface: 186.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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.