MMsINC Database Search


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MMsINC code: MMs00365099

Type: Ionized
Formula: C₁₄H₁₄N₂O₆-2

SMILES:

O=C(Nc1ccc(NC(=O)CCC(=O)[O-])cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H16N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.845 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -1.82932	SlogP: -1.3762	Reactive groups: 0

Topological Properties
Globularity: 0.00696737	Sterimol/B1: 2.36928	Sterimol/B2: 2.37201	Sterimol/B3: 2.50866
Sterimol/B4: 5.09109	Sterimol/L: 21.1016

Surface and Volume Properties
Accessible surface: 554.401	Positive charged surface: 294.959	Negative charged surface: 259.442	Volume: 271
Hydrophobic surface: 273.151	Hydrophilic surface: 281.25

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:

MMs00365098
ASINEX-ZINC04719230