MMsINC Database Search


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MMsINC code: MMs00451248

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H16N2O4/c1-19-14-10-6-5-9-13(14)16(21)20(18(19)24)15(17(22)23)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.823 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -3.81158	SlogP: 1.05977	Reactive groups: 0

Topological Properties
Globularity: 0.367645	Sterimol/B1: 2.25565	Sterimol/B2: 3.5867	Sterimol/B3: 6.95309
Sterimol/B4: 7.48341	Sterimol/L: 12.3026

Surface and Volume Properties
Accessible surface: 524.023	Positive charged surface: 291.544	Negative charged surface: 232.479	Volume: 301
Hydrophobic surface: 410.542	Hydrophilic surface: 113.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00451247
AURORAFEINCHEMIE-ZINC02133074