MMsINC Database Search


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

MMsINC code: MMs00113127

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1ccccc1CNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H19NO4/c1-20-14-8-13(9-15(10-14)21-2)17(19)18-11-12-6-4-5-7-16(12)22-3/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3582 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.45005	SlogP: 2.9088	Reactive groups: 0

Topological Properties
Globularity: 0.108876	Sterimol/B1: 2.4395	Sterimol/B2: 4.49599	Sterimol/B3: 5.63613
Sterimol/B4: 7.21303	Sterimol/L: 16.2679

Surface and Volume Properties
Accessible surface: 577.78	Positive charged surface: 423.108	Negative charged surface: 154.673	Volume: 292.875
Hydrophobic surface: 508.159	Hydrophilic surface: 69.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.