MMsINC Database Search


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MMsINC code: MMs01291754

Type: Ionized
Formula: C₁₆H₁₀NO₄-

SMILES:

O=C1N(Cc2cc(ccc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9916 kcal/mol

Physical Properties
Molecular Weight: 280.259 g/mol	logS: -3.93248	SlogP: 1.1127	Reactive groups: 0

Topological Properties
Globularity: 0.119047	Sterimol/B1: 2.54423	Sterimol/B2: 3.42299	Sterimol/B3: 4.86764
Sterimol/B4: 5.33442	Sterimol/L: 14.2264

Surface and Volume Properties
Accessible surface: 488.13	Positive charged surface: 232.613	Negative charged surface: 255.517	Volume: 252.5
Hydrophobic surface: 320.618	Hydrophilic surface: 167.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01291753
ENAMINE-ZINC03163470