MMsINC Database Search


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MMsINC code: MMs02389804

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

O=C(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9961 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.23598	SlogP: 0.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0115454	Sterimol/B1: 2.49526	Sterimol/B2: 2.63911	Sterimol/B3: 2.65339
Sterimol/B4: 5.65746	Sterimol/L: 11.9467

Surface and Volume Properties
Accessible surface: 357.571	Positive charged surface: 152.35	Negative charged surface: 199.434	Volume: 165.875
Hydrophobic surface: 187.543	Hydrophilic surface: 170.028

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:

MMs02389803
NCID-ZINC04528669