MMsINC Database Search


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MMsINC code: MMs02224292

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1n(ccc1)-c1ccccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9/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)=38.2832 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -1.92874	SlogP: 0.8408	Reactive groups: 0

Topological Properties
Globularity: 0.0338202	Sterimol/B1: 2.38177	Sterimol/B2: 3.39836	Sterimol/B3: 4.07981
Sterimol/B4: 4.53707	Sterimol/L: 11.4571

Surface and Volume Properties
Accessible surface: 370.788	Positive charged surface: 153.874	Negative charged surface: 216.914	Volume: 176.875
Hydrophobic surface: 269.341	Hydrophilic surface: 101.447

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:

MMs02224291
NCID-ZINC01562295