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MMsINC code: MMs02363163

Type: Ionized
Formula: C₁₀H₉NO₄-2

SMILES:

O=C([O-])C(C(N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/p-2/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4692 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.49841	SlogP: -2.4027	Reactive groups: 0

Topological Properties
Globularity: 0.170207	Sterimol/B1: 2.78724	Sterimol/B2: 3.57784	Sterimol/B3: 4.0935
Sterimol/B4: 5.0321	Sterimol/L: 11.8024

Surface and Volume Properties
Accessible surface: 379.528	Positive charged surface: 167.16	Negative charged surface: 212.368	Volume: 183.5
Hydrophobic surface: 191.804	Hydrophilic surface: 187.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02363162
NCID-ZINC01753265