MMsINC Database Search


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

MMsINC code: MMs00838118

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(NC(=O)C(C(C)c2ccccc2)CC(O)=O)cc1

InChI:

InChI=1/C19H21NO4/c1-13(14-6-4-3-5-7-14)17(12-18(21)22)19(23)20-15-8-10-16(24-2)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,23)(H,21,22)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.858 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.61618	SlogP: 3.5283	Reactive groups: 0

Topological Properties
Globularity: 0.106456	Sterimol/B1: 3.36815	Sterimol/B2: 3.96307	Sterimol/B3: 5.14549
Sterimol/B4: 7.27957	Sterimol/L: 14.986

Surface and Volume Properties
Accessible surface: 577.111	Positive charged surface: 370.089	Negative charged surface: 207.022	Volume: 318.75
Hydrophobic surface: 453.826	Hydrophilic surface: 123.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00838119
CHEMDIV-ZINC00198560