MMsINC Database Search


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

MMsINC code: MMs00725686

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

O1CC[NH+](CC1)CCCOc1cc(ccc1)C(=O)C

InChI:

InChI=1/C15H21NO3/c1-13(17)14-4-2-5-15(12-14)19-9-3-6-16-7-10-18-11-8-16/h2,4-5,12H,3,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.892 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -2.11428	SlogP: 0.5732	Reactive groups: 0

Topological Properties
Globularity: 0.02681	Sterimol/B1: 2.94988	Sterimol/B2: 3.24982	Sterimol/B3: 3.52183
Sterimol/B4: 5.4946	Sterimol/L: 17.8252

Surface and Volume Properties
Accessible surface: 538.464	Positive charged surface: 406.126	Negative charged surface: 132.338	Volume: 274.875
Hydrophobic surface: 453.104	Hydrophilic surface: 85.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00725685
CHEMBRIDGE-ZINC02845585