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MMsINC code: MMs02023071

Type: Ionized
Formula: C₁₆H₁₇N₂O₆-

SMILES:

O=C1NC(C(C(OCCOC)=O)=C(N1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H18N2O6/c1-9-12(15(21)24-8-7-23-2)13(18-16(22)17-9)10-3-5-11(6-4-10)14(19)20/h3-6,13H,7-8H2,1-2H3,(H,19,20)(H2,17,18,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6163 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -2.89005	SlogP: -0.0369	Reactive groups: 0

Topological Properties
Globularity: 0.217636	Sterimol/B1: 2.86862	Sterimol/B2: 3.53547	Sterimol/B3: 5.49111
Sterimol/B4: 8.47348	Sterimol/L: 12.3796

Surface and Volume Properties
Accessible surface: 556.361	Positive charged surface: 348.167	Negative charged surface: 208.195	Volume: 300.75
Hydrophobic surface: 343.671	Hydrophilic surface: 212.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02023070
IFLAB-ZINC04162478