MMsINC Database Search


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MMsINC code: MMs01474728

Type: Neutral
Formula: C₁₈H₁₄F₃NO₅

SMILES:

FC(F)(F)c1cc(NC(=O)COC(=O)C2Oc3c(OC2)cccc3)ccc1

InChI:

InChI=1/C18H14F3NO5/c19-18(20,21)11-4-3-5-12(8-11)22-16(23)10-26-17(24)15-9-25-13-6-1-2-7-14(13)27-15/h1-8,15H,9-10H2,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.785 kcal/mol

Physical Properties
Molecular Weight: 381.306 g/mol	logS: -5.09563	SlogP: 3.3386	Reactive groups: 0

Topological Properties
Globularity: 0.0144808	Sterimol/B1: 2.89568	Sterimol/B2: 3.46455	Sterimol/B3: 3.96145
Sterimol/B4: 4.50377	Sterimol/L: 20.6482

Surface and Volume Properties
Accessible surface: 620.196	Positive charged surface: 316.014	Negative charged surface: 304.182	Volume: 312.375
Hydrophobic surface: 412.126	Hydrophilic surface: 208.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.