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MMsINC code: MMs00482897

Type: Ionized
Formula: C₁₄H₁₄N₂O₇-2

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H16N2O7/c17-11(16-10(13(20)21)6-12(18)19)7-15-14(22)23-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5762 kcal/mol

Physical Properties
Molecular Weight: 322.273 g/mol	logS: -2.1749	SlogP: -2.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0526317	Sterimol/B1: 3.10526	Sterimol/B2: 3.79024	Sterimol/B3: 4.43005
Sterimol/B4: 5.16163	Sterimol/L: 17.3565

Surface and Volume Properties
Accessible surface: 573.248	Positive charged surface: 293.582	Negative charged surface: 279.666	Volume: 280.125
Hydrophobic surface: 289.113	Hydrophilic surface: 284.135

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

MMs00482896
BACHEM-ZINC02384837