MMsINC Database Search


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MMsINC code: MMs00836945

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1ccccc1NC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(18)19/h1-8,16H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4386 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.22277	SlogP: 1.008	Reactive groups: 0

Topological Properties
Globularity: 0.025343	Sterimol/B1: 2.13396	Sterimol/B2: 2.67612	Sterimol/B3: 3.89066
Sterimol/B4: 5.84247	Sterimol/L: 14.5588

Surface and Volume Properties
Accessible surface: 449.775	Positive charged surface: 229.165	Negative charged surface: 220.61	Volume: 229.25
Hydrophobic surface: 317.1	Hydrophilic surface: 132.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00836944
CHEMDIV-ZINC00187876