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MMsINC code: MMs03808287

Type: Ionized
Formula: C₂₀H₁₀NO₆-3

SMILES:

O=C([O-])c1cc(nc(C(=O)[O-])c1-c1ccccc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C20H13NO6/c22-18(23)13-9-5-4-8-12(13)16-14(19(24)25)10-15(21-17(16)20(26)27)11-6-2-1-3-7-11/h1-10H,(H,22,23)(H,24,25)(H,26,27)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.809 kcal/mol

Physical Properties
Molecular Weight: 360.301 g/mol	logS: -5.79077	SlogP: -0.4939	Reactive groups: 0

Topological Properties
Globularity: 0.102093	Sterimol/B1: 4.00503	Sterimol/B2: 4.91674	Sterimol/B3: 5.03009
Sterimol/B4: 5.60033	Sterimol/L: 16.5294

Surface and Volume Properties
Accessible surface: 558.668	Positive charged surface: 223.146	Negative charged surface: 329.594	Volume: 313.5
Hydrophobic surface: 336.892	Hydrophilic surface: 221.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs03808286
PUBCHEM-ZINC06582545