MMsINC Database Search


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

MMsINC code: MMs02858978

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C(=O)C(O)(C#CC(C)=C)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C19H23NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h4-8,17,22H,1,10-11,13-14H2,2-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5982 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -4.37172	SlogP: 0.985508	Reactive groups: 0

Topological Properties
Globularity: 0.0790318	Sterimol/B1: 2.44407	Sterimol/B2: 3.3442	Sterimol/B3: 4.20663
Sterimol/B4: 10.3074	Sterimol/L: 15.0846

Surface and Volume Properties
Accessible surface: 617.121	Positive charged surface: 418.902	Negative charged surface: 198.219	Volume: 330.625
Hydrophobic surface: 484.33	Hydrophilic surface: 132.791

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:

MMs02858977
PUBCHEM-ZINC02031690