MMsINC Database Search


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MMsINC code: MMs02341501

Type: Ionized
Formula: C₁₃H₁₁NO₂

SMILES:

O=C([O-])c1ccc[n+](C)c1-c1ccccc1

InChI:

InChI=1/C13H11NO2/c1-14-9-5-8-11(13(15)16)12(14)10-6-3-2-4-7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.522 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.62139	SlogP: 0.9008	Reactive groups: 0

Topological Properties
Globularity: 0.174286	Sterimol/B1: 2.33857	Sterimol/B2: 3.67279	Sterimol/B3: 3.67708
Sterimol/B4: 7.6275	Sterimol/L: 12.1879

Surface and Volume Properties
Accessible surface: 410.624	Positive charged surface: 250.268	Negative charged surface: 160.356	Volume: 210.5
Hydrophobic surface: 294.026	Hydrophilic surface: 116.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs02341500
NCID-ZINC01715704