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MMsINC code: MMs00103805

Type: Ionized
Formula: C₁₆H₁₈N₂O₆-2

SMILES:

O=C(NCc1ccc(cc1)CNC(=O)CCC(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C16H20N2O6/c19-13(5-7-15(21)22)17-9-11-1-2-12(4-3-11)10-18-14(20)6-8-16(23)24/h1-4H,5-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.63919 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -1.7174	SlogP: -1.488	Reactive groups: 0

Topological Properties
Globularity: 0.0283162	Sterimol/B1: 2.4337	Sterimol/B2: 3.64928	Sterimol/B3: 4.32889
Sterimol/B4: 4.8527	Sterimol/L: 22.7995

Surface and Volume Properties
Accessible surface: 623.359	Positive charged surface: 357.175	Negative charged surface: 266.185	Volume: 306.375
Hydrophobic surface: 326.039	Hydrophilic surface: 297.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs00103804
ASINEX-ZINC00268348