MMsINC Database Search


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MMsINC code: MMs00275598

Type: Neutral
Formula: C₁₇H₁₃FN₂O₄

SMILES:

Fc1ccc(NC2CC(=O)N(C2=O)c2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C17H13FN2O4/c18-11-4-6-12(7-5-11)19-14-9-15(21)20(16(14)22)13-3-1-2-10(8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.606 kcal/mol

Physical Properties
Molecular Weight: 328.299 g/mol	logS: -3.75423	SlogP: 2.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0989078	Sterimol/B1: 2.29795	Sterimol/B2: 3.66271	Sterimol/B3: 5.44796
Sterimol/B4: 5.80583	Sterimol/L: 15.711

Surface and Volume Properties
Accessible surface: 543.657	Positive charged surface: 283.443	Negative charged surface: 260.214	Volume: 285.75
Hydrophobic surface: 366.101	Hydrophilic surface: 177.556

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00275599
ASINEX-ZINC02596106