MMsINC Database Search


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MMsINC code: MMs02278485

Type: Neutral
Formula: C₁₆H₈F₃NO₄

SMILES:

FC(F)(F)c1ccccc1-c1c2c(nc3c1C(OC3)=O)COC2=O

InChI:

InChI=1/C16H8F3NO4/c17-16(18,19)8-4-2-1-3-7(8)11-12-9(5-23-14(12)21)20-10-6-24-15(22)13(10)11/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0037 kcal/mol

Physical Properties
Molecular Weight: 335.237 g/mol	logS: -4.92377	SlogP: 3.9525	Reactive groups: 0

Topological Properties
Globularity: 0.255814	Sterimol/B1: 2.44897	Sterimol/B2: 5.18922	Sterimol/B3: 5.19705
Sterimol/B4: 6.3361	Sterimol/L: 11.5265

Surface and Volume Properties
Accessible surface: 464.035	Positive charged surface: 245.207	Negative charged surface: 218.546	Volume: 258.5
Hydrophobic surface: 238.785	Hydrophilic surface: 225.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.