MMsINC Database Search


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MMsINC code: MMs01006721

Type: Neutral
Formula: C₁₉H₁₉FN₂O₅

SMILES:

Fc1ccccc1C1=NOC(C1)C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H19FN2O5/c1-24-15-8-11(9-16(25-2)18(15)26-3)21-19(23)17-10-14(22-27-17)12-6-4-5-7-13(12)20/h4-9,17H,10H2,1-3H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.206 kcal/mol

Physical Properties
Molecular Weight: 374.368 g/mol	logS: -4.39065	SlogP: 2.9832	Reactive groups: 0

Topological Properties
Globularity: 0.0218341	Sterimol/B1: 2.42126	Sterimol/B2: 2.77607	Sterimol/B3: 3.68041
Sterimol/B4: 9.3747	Sterimol/L: 19.1374

Surface and Volume Properties
Accessible surface: 636.631	Positive charged surface: 449.889	Negative charged surface: 186.742	Volume: 336.25
Hydrophobic surface: 533.907	Hydrophilic surface: 102.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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.