MMsINC Database Search


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MMsINC code: MMs02874012

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

o1cccc1/C(=C(/NC(=O)c1ccccc1)\C(=O)[O-])/C

InChI:

InChI=1/C15H13NO4/c1-10(12-8-5-9-20-12)13(15(18)19)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1114 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.89509	SlogP: 1.1905	Reactive groups: 0

Topological Properties
Globularity: 0.0448815	Sterimol/B1: 2.8383	Sterimol/B2: 3.14315	Sterimol/B3: 4.16177
Sterimol/B4: 6.71145	Sterimol/L: 12.9844

Surface and Volume Properties
Accessible surface: 486.821	Positive charged surface: 225.218	Negative charged surface: 261.603	Volume: 251.875
Hydrophobic surface: 379.017	Hydrophilic surface: 107.804

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

MMs02874011
PUBCHEM-ZINC02126916