MMsINC Database Search


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

MMsINC code: MMs02823241

Type: Ionized
Formula: C₁₇H₂₆NO₃+

SMILES:

Oc1ccc(cc1)CC(OCCC[NH+]1CCCCC1C)=O

InChI:

InChI=1/C17H25NO3/c1-14-5-2-3-10-18(14)11-4-12-21-17(20)13-15-6-8-16(19)9-7-15/h6-9,14,19H,2-5,10-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1367 kcal/mol

Physical Properties
Molecular Weight: 292.399 g/mol	logS: -2.62276	SlogP: 1.32527	Reactive groups: 1

Topological Properties
Globularity: 0.0351006	Sterimol/B1: 2.10165	Sterimol/B2: 2.98187	Sterimol/B3: 3.6942
Sterimol/B4: 6.72507	Sterimol/L: 19.3937

Surface and Volume Properties
Accessible surface: 592.172	Positive charged surface: 438.086	Negative charged surface: 154.087	Volume: 304.625
Hydrophobic surface: 476.914	Hydrophilic surface: 115.258

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

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:

MMs02823240
PUBCHEM-ZINC01844591