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MMsINC code: MMs00737884

Type: Ionized
Formula: C₂₁H₁₃NO₅-2

SMILES:

O=C(Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H15NO5/c23-19(15-8-6-14(7-9-15)13-4-2-1-3-5-13)22-18-11-16(20(24)25)10-17(12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.508 kcal/mol

Physical Properties
Molecular Weight: 359.337 g/mol	logS: -6.24095	SlogP: 1.3329	Reactive groups: 0

Topological Properties
Globularity: 0.0114928	Sterimol/B1: 2.79641	Sterimol/B2: 2.84118	Sterimol/B3: 5.06523
Sterimol/B4: 5.72033	Sterimol/L: 19.3893

Surface and Volume Properties
Accessible surface: 612.526	Positive charged surface: 263.737	Negative charged surface: 343.113	Volume: 326
Hydrophobic surface: 394.319	Hydrophilic surface: 218.207

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:

MMs00737883
CHEMBRIDGE-ZINC02896438