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MMsINC code: MMs03805448

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

O=C/1c2c(N\C\1=C\C(=O)CCC(=O)[O-])cccc2

InChI:

InChI=1/C13H11NO4/c15-8(5-6-12(16)17)7-11-13(18)9-3-1-2-4-10(9)14-11/h1-4,7,14H,5-6H2,(H,16,17)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.884 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -2.55794	SlogP: 0.2779	Reactive groups: 1

Topological Properties
Globularity: 0.00787176	Sterimol/B1: 2.34455	Sterimol/B2: 2.41157	Sterimol/B3: 4.2657
Sterimol/B4: 4.37956	Sterimol/L: 16.1006

Surface and Volume Properties
Accessible surface: 461.083	Positive charged surface: 242.703	Negative charged surface: 218.379	Volume: 219.625
Hydrophobic surface: 275.387	Hydrophilic surface: 185.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03805447
PUBCHEM-ZINC06576030