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MMsINC code: MMs01923131

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C(\Nc1cc(ccc1)C(O)=O)/C

InChI:

InChI=1/C17H19N3O5/c1-3-4-8-20-15(22)13(14(21)19-17(20)25)10(2)18-12-7-5-6-11(9-12)16(23)24/h5-7,9,18H,3-4,8H2,1-2H3,(H,23,24)(H,19,21,25)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1136 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -3.61452	SlogP: 1.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0935353	Sterimol/B1: 2.29962	Sterimol/B2: 3.31275	Sterimol/B3: 4.53031
Sterimol/B4: 9.10742	Sterimol/L: 14.6654

Surface and Volume Properties
Accessible surface: 591.276	Positive charged surface: 372.098	Negative charged surface: 219.178	Volume: 312.75
Hydrophobic surface: 337.612	Hydrophilic surface: 253.664

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01923132
IBS-ZINC05111860