MMsINC Database Search


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MMsINC code: MMs01415740

Type: Neutral
Formula: C₁₆H₁₂F₃NO₄

SMILES:

Fc1cc(NC(=O)COC(=O)c2cc(OC(F)F)ccc2)ccc1

InChI:

InChI=1/C16H12F3NO4/c17-11-4-2-5-12(8-11)20-14(21)9-23-15(22)10-3-1-6-13(7-10)24-16(18)19/h1-8,16H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7215 kcal/mol

Physical Properties
Molecular Weight: 339.269 g/mol	logS: -4.19227	SlogP: 3.6425	Reactive groups: 0

Topological Properties
Globularity: 0.0121014	Sterimol/B1: 2.55624	Sterimol/B2: 2.60594	Sterimol/B3: 2.93291
Sterimol/B4: 5.86892	Sterimol/L: 19.2265

Surface and Volume Properties
Accessible surface: 562.864	Positive charged surface: 286.642	Negative charged surface: 276.222	Volume: 278.25
Hydrophobic surface: 391.027	Hydrophilic surface: 171.837

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.