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MMsINC code: MMs02335561

Type: Ionized
Formula: C₁₀H₇NO₅-2

SMILES:

O=C(NCC(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C10H9NO5/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(15)16/h1-4H,5H2,(H,11,14)(H,12,13)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8268 kcal/mol

Physical Properties
Molecular Weight: 221.168 g/mol	logS: -2.01715	SlogP: -2.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0506634	Sterimol/B1: 2.5642	Sterimol/B2: 2.99939	Sterimol/B3: 3.23706
Sterimol/B4: 6.7731	Sterimol/L: 12.7272

Surface and Volume Properties
Accessible surface: 407.077	Positive charged surface: 175.091	Negative charged surface: 231.986	Volume: 185.75
Hydrophobic surface: 194.815	Hydrophilic surface: 212.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02335560
NCID-ZINC01707321