MMsINC Database Search


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MMsINC code: MMs00623261

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO4/c18-15(11-21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)10-16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9499 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.72301	SlogP: 0.99647	Reactive groups: 0

Topological Properties
Globularity: 0.0144955	Sterimol/B1: 2.69261	Sterimol/B2: 3.32365	Sterimol/B3: 3.60676
Sterimol/B4: 4.16551	Sterimol/L: 18.2159

Surface and Volume Properties
Accessible surface: 543.569	Positive charged surface: 284.566	Negative charged surface: 259.003	Volume: 269.75
Hydrophobic surface: 400.099	Hydrophilic surface: 143.47

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:

MMs00623260
CHEMBRIDGE-ZINC00461955