MMsINC Database Search


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

MMsINC code: MMs00538920

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)COc1ccccc1)CC(O)=O

InChI:

InChI=1/C19H21NO6/c1-24-16-9-8-13(10-17(16)25-2)15(11-19(22)23)20-18(21)12-26-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5939 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.35425	SlogP: 2.5103	Reactive groups: 0

Topological Properties
Globularity: 0.0769977	Sterimol/B1: 2.0745	Sterimol/B2: 4.2659	Sterimol/B3: 4.64412
Sterimol/B4: 8.813	Sterimol/L: 17.8578

Surface and Volume Properties
Accessible surface: 634.335	Positive charged surface: 436.95	Negative charged surface: 197.385	Volume: 334.125
Hydrophobic surface: 492.861	Hydrophilic surface: 141.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00538921
CHEMBLOCK-ZINC03626809