MMsINC Database Search


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MMsINC code: MMs02627008

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(nc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c17-14(15(18)19)8-12-6-7-13(9-16-12)20-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8909 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -2.72061	SlogP: 0.78847	Reactive groups: 0

Topological Properties
Globularity: 0.0490107	Sterimol/B1: 3.18595	Sterimol/B2: 3.49132	Sterimol/B3: 3.8223
Sterimol/B4: 3.91764	Sterimol/L: 17.9236

Surface and Volume Properties
Accessible surface: 516.6	Positive charged surface: 281.259	Negative charged surface: 235.341	Volume: 251.75
Hydrophobic surface: 365.029	Hydrophilic surface: 151.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02627007
PUBCHEM-ZINC00026860