MMsINC Database Search


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MMsINC code: MMs00048733

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1cc2c(nc(cc2)C)cc1

InChI:

InChI=1/C11H9NO2/c1-7-2-3-8-6-9(11(13)14)4-5-10(8)12-7/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1614 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -2.51666	SlogP: 0.90672	Reactive groups: 0

Topological Properties
Globularity: 0.00905224	Sterimol/B1: 2.37711	Sterimol/B2: 2.37727	Sterimol/B3: 3.6617
Sterimol/B4: 4.71693	Sterimol/L: 12.5386

Surface and Volume Properties
Accessible surface: 378.681	Positive charged surface: 187.607	Negative charged surface: 185.782	Volume: 177.25
Hydrophobic surface: 268.171	Hydrophilic surface: 110.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00048732
APOLLO-ZINC00370751