MMsINC Database Search


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MMsINC code: MMs00074310

Type: Ionized
Formula: C₁₄H₁₀NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.297 kcal/mol

Physical Properties
Molecular Weight: 240.238 g/mol	logS: -3.58472	SlogP: 1.3024	Reactive groups: 0

Topological Properties
Globularity: 0.016178	Sterimol/B1: 2.52956	Sterimol/B2: 2.64244	Sterimol/B3: 4.4006
Sterimol/B4: 4.70306	Sterimol/L: 14.3135

Surface and Volume Properties
Accessible surface: 449.608	Positive charged surface: 214.871	Negative charged surface: 234.737	Volume: 226.25
Hydrophobic surface: 343.066	Hydrophilic surface: 106.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00074309
ASINEX-ZINC00097718