MMsINC Database Search


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MMsINC code: MMs00003846

Type: Ionized
Formula: C₁₀H₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1564 kcal/mol

Physical Properties
Molecular Weight: 174.179 g/mol	logS: -1.9661	SlogP: 0.46027	Reactive groups: 0

Topological Properties
Globularity: 0.0645319	Sterimol/B1: 2.49904	Sterimol/B2: 2.75213	Sterimol/B3: 3.48461
Sterimol/B4: 5.96846	Sterimol/L: 10.8074

Surface and Volume Properties
Accessible surface: 353.995	Positive charged surface: 175.286	Negative charged surface: 174.053	Volume: 164.375
Hydrophobic surface: 224.464	Hydrophilic surface: 129.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00003845
ACROSORGANICS-ZINC00083860