MMsINC Database Search


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

MMsINC code: MMs00363527

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(NC(=O)C(Cc2ccc(cc2)C)CC(O)=O)cc1

InChI:

InChI=1/C19H21NO4/c1-13-3-5-14(6-4-13)11-15(12-18(21)22)19(23)20-16-7-9-17(24-2)10-8-16/h3-10,15H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9192 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.57488	SlogP: 3.27569	Reactive groups: 0

Topological Properties
Globularity: 0.056697	Sterimol/B1: 3.41294	Sterimol/B2: 3.57254	Sterimol/B3: 3.65496
Sterimol/B4: 5.87268	Sterimol/L: 19.2449

Surface and Volume Properties
Accessible surface: 592.803	Positive charged surface: 382.389	Negative charged surface: 210.414	Volume: 318.375
Hydrophobic surface: 482.411	Hydrophilic surface: 110.392

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00363528
ASINEX-ZINC04713965