MMsINC Database Search


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MMsINC code: MMs01410112

Type: Neutral
Formula: C₁₈H₁₄F₃NO₅

SMILES:

FC(F)(F)c1ccccc1C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C18H14F3NO5/c1-26-16(24)12-7-3-5-9-14(12)22-15(23)10-27-17(25)11-6-2-4-8-13(11)18(19,20)21/h2-9H,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.211 kcal/mol

Physical Properties
Molecular Weight: 381.306 g/mol	logS: -5.20132	SlogP: 3.599	Reactive groups: 0

Topological Properties
Globularity: 0.0286479	Sterimol/B1: 2.01752	Sterimol/B2: 2.24268	Sterimol/B3: 4.36486
Sterimol/B4: 8.56534	Sterimol/L: 17.2034

Surface and Volume Properties
Accessible surface: 608.293	Positive charged surface: 331.77	Negative charged surface: 276.523	Volume: 314
Hydrophobic surface: 430.197	Hydrophilic surface: 178.096

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.