MMsINC Database Search


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MMsINC code: MMs03213203

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(C(O)CC(OC)=O)C)cc2)nc1

InChI:

InChI=1/C18H18F3NO5/c1-11(15(23)9-17(24)25-2)26-13-4-6-14(7-5-13)27-16-8-3-12(10-22-16)18(19,20)21/h3-8,10-11,15,23H,9H2,1-2H3/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9373 kcal/mol

Physical Properties
Molecular Weight: 385.338 g/mol	logS: -3.7424	SlogP: 3.8955	Reactive groups: 1

Topological Properties
Globularity: 0.0475015	Sterimol/B1: 2.16574	Sterimol/B2: 3.67958	Sterimol/B3: 3.91675
Sterimol/B4: 6.57339	Sterimol/L: 20.1999

Surface and Volume Properties
Accessible surface: 640.388	Positive charged surface: 372.737	Negative charged surface: 267.651	Volume: 329.75
Hydrophobic surface: 429.4	Hydrophilic surface: 210.988

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

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.