MMsINC Database Search


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MMsINC code: MMs01356943

Type: Neutral
Formula: C₁₈H₁₈F₃NO₄

SMILES:

FC(F)(F)c1cc(OCC(=O)c2c(C(OCC)=O)c([nH]c2C)C)ccc1

InChI:

InChI=1/C18H18F3NO4/c1-4-25-17(24)16-11(3)22-10(2)15(16)14(23)9-26-13-7-5-6-12(8-13)18(19,20)21/h5-8,22H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7955 kcal/mol

Physical Properties
Molecular Weight: 369.339 g/mol	logS: -4.37	SlogP: 4.40024	Reactive groups: 0

Topological Properties
Globularity: 0.0822176	Sterimol/B1: 2.48944	Sterimol/B2: 3.85596	Sterimol/B3: 4.29278
Sterimol/B4: 10.4248	Sterimol/L: 16.7428

Surface and Volume Properties
Accessible surface: 629.803	Positive charged surface: 312.353	Negative charged surface: 317.45	Volume: 322.75
Hydrophobic surface: 399.852	Hydrophilic surface: 229.951

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.