MMsINC Database Search


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

MMsINC code: MMs01975449

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OC)=O)c1cc(cc(C)c1C)C

InChI:

InChI=1/C19H21NO4/c1-12-8-13(2)14(3)17(9-12)24-11-18(21)20-16-7-5-6-15(10-16)19(22)23-4/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.465 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.92173	SlogP: 3.41596	Reactive groups: 0

Topological Properties
Globularity: 0.0249857	Sterimol/B1: 2.57282	Sterimol/B2: 2.68712	Sterimol/B3: 4.23884
Sterimol/B4: 7.26134	Sterimol/L: 17.9455

Surface and Volume Properties
Accessible surface: 619.66	Positive charged surface: 412.185	Negative charged surface: 207.475	Volume: 323
Hydrophobic surface: 532.146	Hydrophilic surface: 87.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.