MMsINC Database Search


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MMsINC code: MMs00625210

Type: Ionized
Formula: C₂₀H₁₄NO₄-

SMILES:

O(c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H15NO4/c22-19(21-16-10-6-15(7-11-16)20(23)24)14-8-12-18(13-9-14)25-17-4-2-1-3-5-17/h1-13H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.024 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.36743	SlogP: 3.0947	Reactive groups: 0

Topological Properties
Globularity: 0.024935	Sterimol/B1: 2.85194	Sterimol/B2: 3.0339	Sterimol/B3: 3.3577
Sterimol/B4: 4.77329	Sterimol/L: 20.1943

Surface and Volume Properties
Accessible surface: 585.766	Positive charged surface: 290.78	Negative charged surface: 294.987	Volume: 312
Hydrophobic surface: 458.355	Hydrophilic surface: 127.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00625209
CHEMBRIDGE-ZINC00467098