MMsINC Database Search


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MMsINC code: MMs00602742

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(C)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7223 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.6351	SlogP: 1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0101359	Sterimol/B1: 2.41679	Sterimol/B2: 2.88039	Sterimol/B3: 3.51639
Sterimol/B4: 5.3398	Sterimol/L: 16.6623

Surface and Volume Properties
Accessible surface: 491.702	Positive charged surface: 275.44	Negative charged surface: 216.262	Volume: 249.25
Hydrophobic surface: 383.324	Hydrophilic surface: 108.378

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:

MMs00602741
CHEMBRIDGE-ZINC00294280