MMsINC Database Search


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MMsINC code: MMs02749562

Type: Ionized
Formula: C₁₆H₁₀NO₄-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.823 kcal/mol

Physical Properties
Molecular Weight: 280.259 g/mol	logS: -4.46236	SlogP: 1.15912	Reactive groups: 0

Topological Properties
Globularity: 0.00329724	Sterimol/B1: 2.13114	Sterimol/B2: 2.52231	Sterimol/B3: 2.99607
Sterimol/B4: 5.25073	Sterimol/L: 16.4297

Surface and Volume Properties
Accessible surface: 485.955	Positive charged surface: 227.726	Negative charged surface: 258.229	Volume: 253.375
Hydrophobic surface: 324.887	Hydrophilic surface: 161.068

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:

MMs02749561
PUBCHEM-ZINC00984372