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MMsINC code: MMs02048705

Type: Ionized
Formula: C₁₀H₉NO₄-2

SMILES:

O=C([O-])c1ccc(NCCC(=O)[O-])cc1

InChI:

InChI=1/C10H11NO4/c12-9(13)5-6-11-8-3-1-7(2-4-8)10(14)15/h1-4,11H,5-6H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2966 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.5494	SlogP: -1.398	Reactive groups: 0

Topological Properties
Globularity: 0.0129503	Sterimol/B1: 2.37393	Sterimol/B2: 2.37438	Sterimol/B3: 2.78013
Sterimol/B4: 4.87325	Sterimol/L: 14.7686

Surface and Volume Properties
Accessible surface: 406.084	Positive charged surface: 195.091	Negative charged surface: 210.992	Volume: 186.125
Hydrophobic surface: 202.821	Hydrophilic surface: 203.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02048704
IFLAB-ZINC04371972