MMsINC Database Search


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MMsINC code: MMs01086167

Type: Neutral
Formula: C₂₀H₂₀F₃NO₅

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(N(C(=O)COc2ccccc2)CC)cc1

InChI:

InChI=1/C20H20F3NO5/c1-3-24(17(25)13-29-16-7-5-4-6-8-16)15-11-9-14(10-12-15)19(27,18(26)28-2)20(21,22)23/h4-12,27H,3,13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.203 kcal/mol

Physical Properties
Molecular Weight: 411.376 g/mol	logS: -4.91509	SlogP: 3.7728	Reactive groups: 1

Topological Properties
Globularity: 0.0540638	Sterimol/B1: 2.52146	Sterimol/B2: 3.37692	Sterimol/B3: 4.64621
Sterimol/B4: 7.26853	Sterimol/L: 20.5049

Surface and Volume Properties
Accessible surface: 658.229	Positive charged surface: 367.399	Negative charged surface: 290.83	Volume: 356.75
Hydrophobic surface: 459.695	Hydrophilic surface: 198.534

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.