MMsINC Database Search


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MMsINC code: MMs02373572

Type: Ionized
Formula: C₁₁H₁₅NO₂

SMILES:

O=C([O-])CCCCC[n+]1ccccc1

InChI:

InChI=1/C11H15NO2/c13-11(14)7-3-1-4-8-12-9-5-2-6-10-12/h2,5-6,9-10H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2604 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -0.73988	SlogP: 0.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0732304	Sterimol/B1: 3.19518	Sterimol/B2: 3.63093	Sterimol/B3: 3.63226
Sterimol/B4: 3.93467	Sterimol/L: 15.3439

Surface and Volume Properties
Accessible surface: 432.44	Positive charged surface: 292.9	Negative charged surface: 139.54	Volume: 201.25
Hydrophobic surface: 301.867	Hydrophilic surface: 130.573

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:

MMs02373571
NCID-ZINC01860683