MMsINC Database Search


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MMsINC code: MMs00538409

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅

SMILES:

FC(F)(F)C(Nc1ccccc1)(C(OC)=O)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C18H18F3NO5/c1-25-13-9-11(10-14(26-2)15(13)23)17(16(24)27-3,18(19,20)21)22-12-7-5-4-6-8-12/h4-10,22-23H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.813 kcal/mol

Physical Properties
Molecular Weight: 385.338 g/mol	logS: -4.17921	SlogP: 4.1835	Reactive groups: 1

Topological Properties
Globularity: 0.438713	Sterimol/B1: 3.57475	Sterimol/B2: 6.06444	Sterimol/B3: 6.12941
Sterimol/B4: 6.36689	Sterimol/L: 13.4062

Surface and Volume Properties
Accessible surface: 559.471	Positive charged surface: 374.747	Negative charged surface: 184.724	Volume: 323.75
Hydrophobic surface: 387.891	Hydrophilic surface: 171.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.