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MMsINC code: MMs01948359

Type: Neutral
Formula: C₁₆H₁₇N₃O₆

SMILES:

Oc1ccc(cc1)CC(NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(O)=O

InChI:

InChI=1/C16H17N3O6/c1-18-13(21)11(14(22)19(2)16(18)25)8-17-12(15(23)24)7-9-3-5-10(20)6-4-9/h3-6,8,12,17,20H,7H2,1-2H3,(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1983 kcal/mol

Physical Properties
Molecular Weight: 347.327 g/mol	logS: -1.82817	SlogP: -0.08823	Reactive groups: 0

Topological Properties
Globularity: 0.171578	Sterimol/B1: 2.3059	Sterimol/B2: 5.83012	Sterimol/B3: 6.07052
Sterimol/B4: 6.15132	Sterimol/L: 13.974

Surface and Volume Properties
Accessible surface: 568.217	Positive charged surface: 380.293	Negative charged surface: 187.923	Volume: 303.625
Hydrophobic surface: 343.3	Hydrophilic surface: 224.917

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01948360
IBS-ZINC05451614