MMsINC Database Search


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MMsINC code: MMs00917468

Type: Neutral
Formula: C₁₉H₁₇FN₂O₄

SMILES:

Fc1ccccc1NC(=O)C=1c2c(cc(OC)c(OC)c2)C(=O)N(C=1)C

InChI:

InChI=1/C19H17FN2O4/c1-22-10-13(18(23)21-15-7-5-4-6-14(15)20)11-8-16(25-2)17(26-3)9-12(11)19(22)24/h4-10H,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.058 kcal/mol

Physical Properties
Molecular Weight: 356.353 g/mol	logS: -4.22175	SlogP: 2.9081	Reactive groups: 0

Topological Properties
Globularity: 0.0114524	Sterimol/B1: 1.969	Sterimol/B2: 2.42169	Sterimol/B3: 2.655
Sterimol/B4: 10.9092	Sterimol/L: 16.9422

Surface and Volume Properties
Accessible surface: 583.794	Positive charged surface: 398.719	Negative charged surface: 185.075	Volume: 318.875
Hydrophobic surface: 509.765	Hydrophilic surface: 74.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.