MMsINC Database Search


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MMsINC code: MMs03921356

Type: Ionized
Formula: C₂₁H₁₃NO₅-2

SMILES:

O=C(N(c1ccccc1C(=O)[O-])c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H15NO5/c23-19(15-10-4-5-11-16(15)20(24)25)22(14-8-2-1-3-9-14)18-13-7-6-12-17(18)21(26)27/h1-13H,(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)=140.942 kcal/mol

Physical Properties
Molecular Weight: 359.337 g/mol	logS: -5.53244	SlogP: 1.3921	Reactive groups: 0

Topological Properties
Globularity: 0.226372	Sterimol/B1: 3.49372	Sterimol/B2: 3.95099	Sterimol/B3: 5.07498
Sterimol/B4: 7.21989	Sterimol/L: 14.2821

Surface and Volume Properties
Accessible surface: 539.009	Positive charged surface: 250.373	Negative charged surface: 288.636	Volume: 326.625
Hydrophobic surface: 399.02	Hydrophilic surface: 139.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03921355
SIAL-ZINC04543131