MMsINC Database Search


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MMsINC code: MMs00073903

Type: Ionized
Formula: C₁₅H₁₃NO₄-2

SMILES:

O=C([O-])CCc1n(CC(=O)[O-])c(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-14(18)9-7-12-6-8-13(16(12)10-15(19)20)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5002 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.69974	SlogP: -0.14613	Reactive groups: 0

Topological Properties
Globularity: 0.119381	Sterimol/B1: 3.27795	Sterimol/B2: 3.88899	Sterimol/B3: 4.20459
Sterimol/B4: 5.24136	Sterimol/L: 14.6669

Surface and Volume Properties
Accessible surface: 483.575	Positive charged surface: 235.056	Negative charged surface: 248.519	Volume: 253.625
Hydrophobic surface: 313.934	Hydrophilic surface: 169.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00073902
ASINEX-ZINC00094772