MMsINC Database Search


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MMsINC code: MMs01611161

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₅

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)Cc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H19F3N2O5/c1-27-13-6-10(7-14(28-2)19(13)29-3)8-15(25)23-9-16(26)24-12-5-4-11(20)17(21)18(12)22/h4-7H,8-9H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.794 kcal/mol

Physical Properties
Molecular Weight: 412.364 g/mol	logS: -4.62499	SlogP: 2.42707	Reactive groups: 0

Topological Properties
Globularity: 0.0359662	Sterimol/B1: 2.31115	Sterimol/B2: 3.2424	Sterimol/B3: 4.08485
Sterimol/B4: 9.5078	Sterimol/L: 21.0833

Surface and Volume Properties
Accessible surface: 684.337	Positive charged surface: 481.081	Negative charged surface: 203.255	Volume: 351.375
Hydrophobic surface: 574.263	Hydrophilic surface: 110.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.