MMsINC Database Search


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

MMsINC code: MMs02346133

Type: Ionized
Formula: C₁₉H₂₀NO₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(\C(=O)[O-])/c1cc(OC)ccc1N

InChI:

InChI=1/C19H21NO6/c1-23-12-5-6-15(20)13(10-12)14(19(21)22)7-11-8-16(24-2)18(26-4)17(9-11)25-3/h5-10H,20H2,1-4H3,(H,21,22)/p-1/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.6 kcal/mol

Physical Properties
Molecular Weight: 358.37 g/mol	logS: -3.82044	SlogP: 1.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0376331	Sterimol/B1: 2.86401	Sterimol/B2: 3.83311	Sterimol/B3: 4.75838
Sterimol/B4: 7.8151	Sterimol/L: 17.0443

Surface and Volume Properties
Accessible surface: 619.972	Positive charged surface: 470.771	Negative charged surface: 149.201	Volume: 337.75
Hydrophobic surface: 494.189	Hydrophilic surface: 125.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs02346132
NCID-ZINC01721274