MMsINC Database Search


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

MMsINC code: MMs03494181

Type: Ionized
Formula: C₂₁H₂₆NO₄+

SMILES:

O(C)c1ccc(cc1O)CC1[NH+](CCc2c1cc(O)c(OC)c2)CC=C

InChI:

InChI=1/C21H25NO4/c1-4-8-22-9-7-15-12-21(26-3)19(24)13-16(15)17(22)10-14-5-6-20(25-2)18(23)11-14/h4-6,11-13,17,23-24H,1,7-10H2,2-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8878 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -3.11827	SlogP: 2.12124	Reactive groups: 0

Topological Properties
Globularity: 0.211518	Sterimol/B1: 2.1982	Sterimol/B2: 3.43798	Sterimol/B3: 5.0307
Sterimol/B4: 10.5383	Sterimol/L: 14.557

Surface and Volume Properties
Accessible surface: 606.562	Positive charged surface: 455.591	Negative charged surface: 150.971	Volume: 360.25
Hydrophobic surface: 465.062	Hydrophilic surface: 141.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03494180
PUBCHEM-ZINC06018541