MMsINC Database Search


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

MMsINC code: MMs01628234

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1cc(C)c(NC(=O)c2cc(OC)c(OC)cc2)cc1OC

InChI:

InChI=1/C18H21NO5/c1-11-8-15(22-3)17(24-5)10-13(11)19-18(20)12-6-7-14(21-2)16(9-12)23-4/h6-10H,1-5H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.597 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.71686	SlogP: 3.28172	Reactive groups: 0

Topological Properties
Globularity: 0.0261693	Sterimol/B1: 2.04957	Sterimol/B2: 2.73157	Sterimol/B3: 3.7338
Sterimol/B4: 8.65776	Sterimol/L: 18.1668

Surface and Volume Properties
Accessible surface: 604.824	Positive charged surface: 478.139	Negative charged surface: 126.685	Volume: 318.625
Hydrophobic surface: 543.806	Hydrophilic surface: 61.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.