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MMsINC code: MMs03241753

Type: Ionized
Formula: C₁₁H₇NO₄-2

SMILES:

O=C([O-])\C=C\c1nc(ccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H9NO4/c13-10(14)6-4-8-2-1-3-9(12-8)5-7-11(15)16/h1-7H,(H,13,14)(H,15,16)/p-2/b6-4+,7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6343 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -1.90392	SlogP: -1.3922	Reactive groups: 0

Topological Properties
Globularity: 1.05345e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09819	Sterimol/B3: 2.5697
Sterimol/B4: 7.92536	Sterimol/L: 13.4242

Surface and Volume Properties
Accessible surface: 419.688	Positive charged surface: 161.131	Negative charged surface: 258.556	Volume: 192.625
Hydrophobic surface: 177.982	Hydrophilic surface: 241.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03241752
PUBCHEM-ZINC05331425