MMsINC Database Search


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

MMsINC code: MMs03068378

Type: Ionized
Formula: C₂₀H₂₀NO₅-

SMILES:

O(CC)c1ccc(cc1OC)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO5/c1-4-26-17-8-5-12(9-18(17)25-3)20-15(11-19(22)23)14-10-13(24-2)6-7-16(14)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2315 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -4.83963	SlogP: 2.54317	Reactive groups: 0

Topological Properties
Globularity: 0.0466648	Sterimol/B1: 3.04111	Sterimol/B2: 3.56897	Sterimol/B3: 4.45711
Sterimol/B4: 6.17471	Sterimol/L: 18.993

Surface and Volume Properties
Accessible surface: 611.745	Positive charged surface: 419.584	Negative charged surface: 188.118	Volume: 341
Hydrophobic surface: 482.069	Hydrophilic surface: 129.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03068377
PUBCHEM-ZINC03746325