MMsINC Database Search


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MMsINC code: MMs00050092

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3059 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.67795	SlogP: 1.2421	Reactive groups: 0

Topological Properties
Globularity: 0.154296	Sterimol/B1: 2.48773	Sterimol/B2: 3.72663	Sterimol/B3: 4.1123
Sterimol/B4: 7.62966	Sterimol/L: 13.463

Surface and Volume Properties
Accessible surface: 485.877	Positive charged surface: 254.287	Negative charged surface: 231.59	Volume: 260.125
Hydrophobic surface: 345.653	Hydrophilic surface: 140.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00050091
APOLLO-ZINC01933439