MMsINC Database Search


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MMsINC code: MMs02660794

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO4/c1-21-13-9-7-12(8-10-13)15(18)17-14(16(19)20)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,17,18)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5851 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.60558	SlogP: 1.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0937313	Sterimol/B1: 3.68153	Sterimol/B2: 4.27773	Sterimol/B3: 4.53304
Sterimol/B4: 5.0552	Sterimol/L: 15.5886

Surface and Volume Properties
Accessible surface: 527.6	Positive charged surface: 297.471	Negative charged surface: 230.129	Volume: 270.5
Hydrophobic surface: 408.953	Hydrophilic surface: 118.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02660793
PUBCHEM-ZINC00348057