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MMsINC code: MMs00410642

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

O=C1Nc2c(C=C1C(O)=O)cccc2C(O)=O

InChI:

InChI=1/C11H7NO5/c13-9-7(11(16)17)4-5-2-1-3-6(10(14)15)8(5)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.885 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -2.19002	SlogP: 0.8049	Reactive groups: 0

Topological Properties
Globularity: 0.000193803	Sterimol/B1: 2.10344	Sterimol/B2: 2.10987	Sterimol/B3: 2.53076
Sterimol/B4: 6.48356	Sterimol/L: 12.4467

Surface and Volume Properties
Accessible surface: 391.539	Positive charged surface: 213.857	Negative charged surface: 177.682	Volume: 189.125
Hydrophobic surface: 158.849	Hydrophilic surface: 232.69

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00410643
ASINEX-ZINC04945631