MMsINC Database Search


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MMsINC code: MMs00064178

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(Nc1nccc(c1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12N2O3/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2968 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.11176	SlogP: 1.00582	Reactive groups: 0

Topological Properties
Globularity: 0.0142136	Sterimol/B1: 2.17207	Sterimol/B2: 3.35109	Sterimol/B3: 3.43858
Sterimol/B4: 5.88956	Sterimol/L: 14.7828

Surface and Volume Properties
Accessible surface: 465.537	Positive charged surface: 257.962	Negative charged surface: 207.575	Volume: 235.875
Hydrophobic surface: 343.011	Hydrophilic surface: 122.526

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

search links for this molecule:

Parent related molecule:

MMs00064177
ASINEX-ZINC00047167