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MMsINC code: MMs00833690

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

O=C1c2c(NC=C1C(O)=O)c(ccc2)C(O)=O

InChI:

InChI=1/C11H7NO5/c13-9-5-2-1-3-6(10(14)15)8(5)12-4-7(9)11(16)17/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)=47.74 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -1.88249	SlogP: 0.9615	Reactive groups: 1

Topological Properties
Globularity: 0.000189947	Sterimol/B1: 2.10213	Sterimol/B2: 2.11042	Sterimol/B3: 2.43604
Sterimol/B4: 6.47434	Sterimol/L: 12.6434

Surface and Volume Properties
Accessible surface: 393.999	Positive charged surface: 214.342	Negative charged surface: 179.657	Volume: 191.25
Hydrophobic surface: 167.11	Hydrophilic surface: 226.889

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

MMs00833691
CHEMDIV-ZINC00117354