MMsINC Database Search


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MMsINC code: MMs01226526

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1cc(NC(=O)c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C14H11NO4/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(18)19/h1-8,16H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3481 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.22277	SlogP: 1.008	Reactive groups: 0

Topological Properties
Globularity: 0.0120387	Sterimol/B1: 2.097	Sterimol/B2: 2.80374	Sterimol/B3: 3.39147
Sterimol/B4: 5.99721	Sterimol/L: 14.5208

Surface and Volume Properties
Accessible surface: 452.149	Positive charged surface: 219.287	Negative charged surface: 232.862	Volume: 229.625
Hydrophobic surface: 306.524	Hydrophilic surface: 145.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01226525
ENAMINE-ZINC00190180