MMsINC Database Search


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MMsINC code: MMs02149974

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)NCC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C18H18F3NO5/c1-25-14-6-8-15(9-7-14)26-11-13(23)10-22-17(24)12-2-4-16(5-3-12)27-18(19,20)21/h2-9,13,23H,10-11H2,1H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.062 kcal/mol

Physical Properties
Molecular Weight: 385.338 g/mol	logS: -4.4129	SlogP: 3.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0108989	Sterimol/B1: 2.60904	Sterimol/B2: 3.63353	Sterimol/B3: 3.70184
Sterimol/B4: 5.47855	Sterimol/L: 22.5772

Surface and Volume Properties
Accessible surface: 647.265	Positive charged surface: 357.238	Negative charged surface: 290.027	Volume: 329
Hydrophobic surface: 428.139	Hydrophilic surface: 219.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.