MMsINC Database Search


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MMsINC code: MMs02334396

Type: Ionized
Formula: C₁₄H₈NO₃-

SMILES:

O=C1c2cc(N)ccc2-c2c1cccc2C(=O)[O-]

InChI:

InChI=1/C14H9NO3/c15-7-4-5-8-11(6-7)13(16)9-2-1-3-10(12(8)9)14(17)18/h1-6H,15H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.789 kcal/mol

Physical Properties
Molecular Weight: 238.222 g/mol	logS: -4.1893	SlogP: 0.8437	Reactive groups: 0

Topological Properties
Globularity: 0.00959132	Sterimol/B1: 2.72936	Sterimol/B2: 2.9012	Sterimol/B3: 4.01061
Sterimol/B4: 5.85709	Sterimol/L: 12.6699

Surface and Volume Properties
Accessible surface: 414.03	Positive charged surface: 193.527	Negative charged surface: 210.318	Volume: 212.25
Hydrophobic surface: 233.61	Hydrophilic surface: 180.42

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:

MMs02334395
NCID-ZINC01705953