MMsINC Database Search


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

MMsINC code: MMs02311620

Type: Ionized
Formula: C₁₅H₂₄NO₂+

SMILES:

O(C(=O)C(C)C)CC[NH+](CCc1ccccc1)C

InChI:

InChI=1/C15H23NO2/c1-13(2)15(17)18-12-11-16(3)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0812 kcal/mol

Physical Properties
Molecular Weight: 250.362 g/mol	logS: -2.11248	SlogP: 0.94297	Reactive groups: 0

Topological Properties
Globularity: 0.117857	Sterimol/B1: 3.2517	Sterimol/B2: 3.41518	Sterimol/B3: 3.83403
Sterimol/B4: 7.15691	Sterimol/L: 14.9531

Surface and Volume Properties
Accessible surface: 525.775	Positive charged surface: 375.074	Negative charged surface: 150.701	Volume: 278.375
Hydrophobic surface: 426.364	Hydrophilic surface: 99.411

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:

MMs02311619
NCID-ZINC01676420