MMsINC Database Search


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

MMsINC code: MMs02807270

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H23NO4/c1-12-18(14-8-6-7-9-15(14)21-12)19(24-4)13-10-16(22-2)20(25-5)17(11-13)23-3/h6-11,19,21H,1-5H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.543 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.02341	SlogP: 4.33342	Reactive groups: 0

Topological Properties
Globularity: 0.239912	Sterimol/B1: 2.17545	Sterimol/B2: 3.93902	Sterimol/B3: 5.73768
Sterimol/B4: 9.53278	Sterimol/L: 14.0799

Surface and Volume Properties
Accessible surface: 593.096	Positive charged surface: 461.822	Negative charged surface: 128.725	Volume: 338.875
Hydrophobic surface: 544.342	Hydrophilic surface: 48.754

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

Ions/Tautomers related molecules: no related molecules available.