MMsINC Database Search


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MMsINC code: MMs00489299

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H13NO5/c1-10(18)22-14-8-4-11(5-9-14)15(19)17-13-6-2-12(3-7-13)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4597 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -3.93824	SlogP: 1.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0189716	Sterimol/B1: 2.87122	Sterimol/B2: 3.11639	Sterimol/B3: 3.3893
Sterimol/B4: 4.90286	Sterimol/L: 18.5421

Surface and Volume Properties
Accessible surface: 540.588	Positive charged surface: 261.926	Negative charged surface: 278.661	Volume: 272.125
Hydrophobic surface: 366.101	Hydrophilic surface: 174.487

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:

MMs00489298
CHEMBLOCK-ZINC00051553