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MMsINC code: MMs00829691

Type: Ionized
Formula: C₁₁H₉NO₆-2

SMILES:

Oc1cc(NC(=O)CCC(=O)[O-])ccc1C(=O)[O-]

InChI:

InChI=1/C11H11NO6/c13-8-5-6(1-2-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.96239 kcal/mol

Physical Properties
Molecular Weight: 251.194 g/mol	logS: -1.475	SlogP: -1.7757	Reactive groups: 0

Topological Properties
Globularity: 0.00860701	Sterimol/B1: 2.37002	Sterimol/B2: 2.37129	Sterimol/B3: 2.76353
Sterimol/B4: 4.96005	Sterimol/L: 15.9001

Surface and Volume Properties
Accessible surface: 437.604	Positive charged surface: 206.25	Negative charged surface: 231.354	Volume: 209
Hydrophobic surface: 182.176	Hydrophilic surface: 255.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00829690
CHEMDIV-ZINC00040342