MMsINC Database Search


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

MMsINC code: MMs01411249

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O(C(=O)c1ccc(cc1)C=O)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H17NO6/c1-2-25-18(23)15-7-9-16(10-8-15)20-17(22)12-26-19(24)14-5-3-13(11-21)4-6-14/h3-11H,2,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.681 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.47809	SlogP: 2.4713	Reactive groups: 1

Topological Properties
Globularity: 0.0113088	Sterimol/B1: 2.5337	Sterimol/B2: 3.78161	Sterimol/B3: 4.6499
Sterimol/B4: 4.75818	Sterimol/L: 22.5703

Surface and Volume Properties
Accessible surface: 647.852	Positive charged surface: 396.916	Negative charged surface: 250.936	Volume: 328.125
Hydrophobic surface: 438.187	Hydrophilic surface: 209.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.