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MMsINC code: MMs01014314

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(CC(=O)N2C1CCCC2)CC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H19N3O5/c21-14(18-12-6-4-11(5-7-12)17(24)25)9-19-10-15(22)20-8-2-1-3-13(20)16(19)23/h4-7,13H,1-3,8-10H2,(H,18,21)(H,24,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.907 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.59252	SlogP: 0.5466	Reactive groups: 0

Topological Properties
Globularity: 0.0792982	Sterimol/B1: 3.4168	Sterimol/B2: 3.484	Sterimol/B3: 5.09114
Sterimol/B4: 6.23049	Sterimol/L: 16.6417

Surface and Volume Properties
Accessible surface: 577.489	Positive charged surface: 381.994	Negative charged surface: 195.495	Volume: 310
Hydrophobic surface: 371.265	Hydrophilic surface: 206.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01014315
CHEMDIV-ZINC06751353