MMsINC Database Search


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MMsINC code: MMs01338206

Type: Neutral
Formula: C₁₆H₁₁F₄NO₄

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1ccc(OC(F)F)cc1)=O

InChI:

InChI=1/C16H11F4NO4/c17-9-1-6-12(13(18)7-9)15(23)24-8-14(22)21-10-2-4-11(5-3-10)25-16(19)20/h1-7,16H,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.758 kcal/mol

Physical Properties
Molecular Weight: 357.259 g/mol	logS: -4.48725	SlogP: 3.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0138719	Sterimol/B1: 2.11687	Sterimol/B2: 3.88844	Sterimol/B3: 3.98036
Sterimol/B4: 4.65465	Sterimol/L: 19.0941

Surface and Volume Properties
Accessible surface: 568.246	Positive charged surface: 282.79	Negative charged surface: 285.456	Volume: 281.125
Hydrophobic surface: 398.766	Hydrophilic surface: 169.48

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.