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MMsINC code: MMs00567967

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

OC(=O)C(NC(=O)CCC(O)=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2144 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -1.6379	SlogP: 1.14457	Reactive groups: 0

Topological Properties
Globularity: 0.145306	Sterimol/B1: 2.35446	Sterimol/B2: 4.24642	Sterimol/B3: 5.88976
Sterimol/B4: 7.06228	Sterimol/L: 14.7054

Surface and Volume Properties
Accessible surface: 543.545	Positive charged surface: 319.972	Negative charged surface: 219.68	Volume: 273.5
Hydrophobic surface: 287.71	Hydrophilic surface: 255.835

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00567968
CHEMBLOCK-ZINC04653698