MMsINC Database Search


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

MMsINC code: MMs01628126

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(C)c(NC(=O)COc2ccc(cc2)C(=O)C)cc1OC

InChI:

InChI=1/C19H21NO5/c1-12-9-17(23-3)18(24-4)10-16(12)20-19(22)11-25-15-7-5-14(6-8-15)13(2)21/h5-10H,11H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.42 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.00519	SlogP: 3.23232	Reactive groups: 0

Topological Properties
Globularity: 0.0137325	Sterimol/B1: 1.99998	Sterimol/B2: 2.619	Sterimol/B3: 3.13894
Sterimol/B4: 8.84329	Sterimol/L: 20.2985

Surface and Volume Properties
Accessible surface: 627.362	Positive charged surface: 430.831	Negative charged surface: 196.531	Volume: 328.125
Hydrophobic surface: 527.616	Hydrophilic surface: 99.746

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.