MMsINC Database Search


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MMsINC code: MMs00089429

Type: Ionized
Formula: C₁₆H₁₀NO₄-

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C16H11NO4/c18-14-12-7-6-11(16(20)21)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/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)=38.0685 kcal/mol

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

Topological Properties
Globularity: 0.108728	Sterimol/B1: 2.29159	Sterimol/B2: 3.64991	Sterimol/B3: 4.72889
Sterimol/B4: 5.40898	Sterimol/L: 14.6552

Surface and Volume Properties
Accessible surface: 476.566	Positive charged surface: 229.164	Negative charged surface: 247.402	Volume: 250.625
Hydrophobic surface: 312.249	Hydrophilic surface: 164.317

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:

MMs00089428
ASINEX-ZINC00194139