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MMsINC code: MMs03204649

Type: Ionized
Formula: C₁₁H₆NO₅-

SMILES:

O1c2c(OC1)cc1NC=C(C(=O)[O-])C(=O)c1c2

InChI:

InChI=1/C11H7NO5/c13-10-5-1-8-9(17-4-16-8)2-7(5)12-3-6(10)11(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3571 kcal/mol

Physical Properties
Molecular Weight: 232.171 g/mol	logS: -2.12864	SlogP: -0.3427	Reactive groups: 1

Topological Properties
Globularity: 0.0164018	Sterimol/B1: 2.50588	Sterimol/B2: 2.73704	Sterimol/B3: 2.86623
Sterimol/B4: 5.38584	Sterimol/L: 13.1661

Surface and Volume Properties
Accessible surface: 392.626	Positive charged surface: 204.981	Negative charged surface: 187.645	Volume: 185.75
Hydrophobic surface: 182.924	Hydrophilic surface: 209.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03204648
PUBCHEM-ZINC05117027