MMsINC Database Search


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

MMsINC code: MMs00813839

Type: Ionized
Formula: C₁₉H₃₀NO₄+

SMILES:

O1C(C[NH+](CC1C)CC(O)COc1ccc(cc1OC)CC=C)C

InChI:

InChI=1/C19H29NO4/c1-5-6-16-7-8-18(19(9-16)22-4)23-13-17(21)12-20-10-14(2)24-15(3)11-20/h5,7-9,14-15,17,21H,1,6,10-13H2,2-4H3/p+1/t14-,15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4164 kcal/mol

Physical Properties
Molecular Weight: 336.452 g/mol	logS: -3.57411	SlogP: 0.85547	Reactive groups: 0

Topological Properties
Globularity: 0.0630657	Sterimol/B1: 2.1662	Sterimol/B2: 3.60764	Sterimol/B3: 5.89304
Sterimol/B4: 6.0454	Sterimol/L: 19.0344

Surface and Volume Properties
Accessible surface: 662.725	Positive charged surface: 516.975	Negative charged surface: 145.75	Volume: 353.5
Hydrophobic surface: 522.187	Hydrophilic surface: 140.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00813838
CHEMBRIDGE-ZINC04951426