MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01777794

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

O(Cc1ccccc1)C(=O)CCC[NH3+]

InChI:

InChI=1/C11H15NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2478 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.51727	SlogP: 1.0183	Reactive groups: 1

Topological Properties
Globularity: 0.0655945	Sterimol/B1: 2.1007	Sterimol/B2: 3.63134	Sterimol/B3: 3.66542
Sterimol/B4: 4.69153	Sterimol/L: 15.2796

Surface and Volume Properties
Accessible surface: 452.221	Positive charged surface: 326.476	Negative charged surface: 125.744	Volume: 202.625
Hydrophobic surface: 328.571	Hydrophilic surface: 123.65

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

MMs01777793
IBS-ZINC01828081