MMsINC Database Search


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MMsINC code: MMs00823261

Type: Ionized
Formula: C₁₄H₁₀NO₃-

SMILES:

Oc1ccccc1\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO3/c16-13-7-2-1-4-11(13)9-15-12-6-3-5-10(8-12)14(17)18/h1-9,16H,(H,17,18)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1241 kcal/mol

Physical Properties
Molecular Weight: 240.238 g/mol	logS: -3.17752	SlogP: 1.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0596578	Sterimol/B1: 2.26151	Sterimol/B2: 3.45184	Sterimol/B3: 3.85808
Sterimol/B4: 5.11337	Sterimol/L: 14.8852

Surface and Volume Properties
Accessible surface: 456.995	Positive charged surface: 225.255	Negative charged surface: 231.74	Volume: 224.5
Hydrophobic surface: 325.041	Hydrophilic surface: 131.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00823260
CHEMBRIDGE-ZINC04991425