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MMsINC code: MMs03801762

Type: Ionized
Formula: C₁₃H₁₄N₃O₆-

SMILES:

Oc1ccccc1C(=O)NCC(=O)NCC(=O)NCC(=O)[O-]

InChI:

InChI=1/C13H15N3O6/c17-9-4-2-1-3-8(9)13(22)16-6-11(19)14-5-10(18)15-7-12(20)21/h1-4,17H,5-7H2,(H,14,19)(H,15,18)(H,16,22)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9669 kcal/mol

Physical Properties
Molecular Weight: 308.27 g/mol	logS: -1.77049	SlogP: -2.8957	Reactive groups: 0

Topological Properties
Globularity: 0.00535197	Sterimol/B1: 2.39795	Sterimol/B2: 2.44487	Sterimol/B3: 2.57221
Sterimol/B4: 5.92729	Sterimol/L: 20.0981

Surface and Volume Properties
Accessible surface: 550.686	Positive charged surface: 312.55	Negative charged surface: 238.135	Volume: 266.125
Hydrophobic surface: 278.742	Hydrophilic surface: 271.944

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs03801761
PUBCHEM-ZINC06567797