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MMsINC code: MMs03197786

Type: Ionized
Formula: C₂₂H₁₅NO₅-2

SMILES:

O=C(Nc1ccc(cc1)CC(=O)[O-])c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H17NO5/c24-20(25)13-14-9-11-15(12-10-14)23-21(26)18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(27)28/h1-12H,13H2,(H,23,26)(H,24,25)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7384 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -6.30242	SlogP: 1.26177	Reactive groups: 0

Topological Properties
Globularity: 0.130703	Sterimol/B1: 3.5469	Sterimol/B2: 4.51008	Sterimol/B3: 4.64831
Sterimol/B4: 8.40654	Sterimol/L: 16.376

Surface and Volume Properties
Accessible surface: 609.363	Positive charged surface: 283.614	Negative charged surface: 325.475	Volume: 344.625
Hydrophobic surface: 442.274	Hydrophilic surface: 167.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03197785
PUBCHEM-ZINC05077402