MMsINC Database Search


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

MMsINC code: MMs01463116

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1C)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H19NO4/c1-12-7-4-5-10-17(12)19(23)24-14(3)18(22)20-16-9-6-8-15(11-16)13(2)21/h4-11,14H,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.887 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.87644	SlogP: 3.38162	Reactive groups: 0

Topological Properties
Globularity: 0.0341677	Sterimol/B1: 2.53088	Sterimol/B2: 3.92349	Sterimol/B3: 4.75302
Sterimol/B4: 5.89348	Sterimol/L: 17.0982

Surface and Volume Properties
Accessible surface: 602.065	Positive charged surface: 340.942	Negative charged surface: 261.123	Volume: 317.75
Hydrophobic surface: 483.554	Hydrophilic surface: 118.511

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