MMsINC Database Search


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

MMsINC code: MMs00575904

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)C(CC1=O)Cc1ccccc1

InChI:

InChI=1/C19H17NO4/c21-18-10-15(8-13-4-2-1-3-5-13)19(22)20(18)11-14-6-7-16-17(9-14)24-12-23-16/h1-7,9,15H,8,10-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7382 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.38404	SlogP: 2.79947	Reactive groups: 0

Topological Properties
Globularity: 0.101714	Sterimol/B1: 2.57264	Sterimol/B2: 3.91856	Sterimol/B3: 3.99399
Sterimol/B4: 7.66965	Sterimol/L: 15.9248

Surface and Volume Properties
Accessible surface: 541.736	Positive charged surface: 340.062	Negative charged surface: 201.674	Volume: 304.25
Hydrophobic surface: 424.067	Hydrophilic surface: 117.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.