MMsINC Database Search


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MMsINC code: MMs02139015

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1ccccc1-n1cccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7962 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -1.77582	SlogP: 0.8408	Reactive groups: 0

Topological Properties
Globularity: 0.0403722	Sterimol/B1: 2.45181	Sterimol/B2: 3.42794	Sterimol/B3: 3.60297
Sterimol/B4: 5.46622	Sterimol/L: 11.3192

Surface and Volume Properties
Accessible surface: 370.648	Positive charged surface: 152.007	Negative charged surface: 218.641	Volume: 178
Hydrophobic surface: 264.766	Hydrophilic surface: 105.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02139014
MAYBRIDGE-ZINC00139049