MMsINC Database Search


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

MMsINC code: MMs02167279

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

OC(CNC(=O)CC(CC(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO4/c21-17(15-9-5-2-6-10-15)13-20-18(22)11-16(12-19(23)24)14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)(H,23,24)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.468 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -2.79208	SlogP: 2.5803	Reactive groups: 0

Topological Properties
Globularity: 0.0625781	Sterimol/B1: 2.61984	Sterimol/B2: 3.56577	Sterimol/B3: 4.00712
Sterimol/B4: 7.17481	Sterimol/L: 18.5498

Surface and Volume Properties
Accessible surface: 598.19	Positive charged surface: 360.62	Negative charged surface: 237.571	Volume: 320.5
Hydrophobic surface: 441.509	Hydrophilic surface: 156.681

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02167280
MAYBRIDGE-ZINC04325224