MMsINC Database Search


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

MMsINC code: MMs01513965

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H17NO3/c1-12-7-3-4-8-14(12)19(22)23-11-17(21)18-13(2)20-16-10-6-5-9-15(16)18/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5554 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.94307	SlogP: 3.82444	Reactive groups: 0

Topological Properties
Globularity: 0.0892029	Sterimol/B1: 1.969	Sterimol/B2: 5.23803	Sterimol/B3: 5.35395
Sterimol/B4: 6.79385	Sterimol/L: 16.8239

Surface and Volume Properties
Accessible surface: 571.279	Positive charged surface: 319.33	Negative charged surface: 247.377	Volume: 301
Hydrophobic surface: 488.366	Hydrophilic surface: 82.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.