MMsINC Database Search


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MMsINC code: MMs00532425

Type: Neutral
Formula: C₁₆H₁₄F₃NO₅

SMILES:

FC(F)(F)C1(O)c2c(OC1=O)cc1c(n(C)c(C)c1C(OCC)=O)c2

InChI:

InChI=1/C16H14F3NO5/c1-4-24-13(21)12-7(2)20(3)10-6-9-11(5-8(10)12)25-14(22)15(9,23)16(17,18)19/h5-6,23H,4H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7335 kcal/mol

Physical Properties
Molecular Weight: 357.284 g/mol	logS: -4.35187	SlogP: 3.42292	Reactive groups: 1

Topological Properties
Globularity: 0.0682902	Sterimol/B1: 2.57701	Sterimol/B2: 2.69985	Sterimol/B3: 4.79178
Sterimol/B4: 7.94075	Sterimol/L: 15.0401

Surface and Volume Properties
Accessible surface: 553.218	Positive charged surface: 283.883	Negative charged surface: 263.582	Volume: 288.5
Hydrophobic surface: 306.559	Hydrophilic surface: 246.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.