MMsINC Database Search


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MMsINC code: MMs01349401

Type: Neutral
Formula: C₁₇H₁₂F₅NO₄

SMILES:

FC(F)(F)c1ccc(cc1)C(OCC(=O)Nc1ccccc1OC(F)F)=O

InChI:

InChI=1/C17H12F5NO4/c18-16(19)27-13-4-2-1-3-12(13)23-14(24)9-26-15(25)10-5-7-11(8-6-10)17(20,21)22/h1-8,16H,9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.484 kcal/mol

Physical Properties
Molecular Weight: 389.276 g/mol	logS: -4.95384	SlogP: 4.8337	Reactive groups: 0

Topological Properties
Globularity: 0.0159206	Sterimol/B1: 2.42332	Sterimol/B2: 2.52235	Sterimol/B3: 3.87724
Sterimol/B4: 6.86	Sterimol/L: 18.6288

Surface and Volume Properties
Accessible surface: 596.403	Positive charged surface: 265.449	Negative charged surface: 330.954	Volume: 302.625
Hydrophobic surface: 330.178	Hydrophilic surface: 266.225

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.