MMsINC Database Search


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

MMsINC code: MMs01708519

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O(c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(OC)=O)=O)c1ccccc1

InChI:

InChI=1/C23H19NO6/c1-28-23(27)19-12-5-6-13-20(19)24-21(25)15-29-22(26)16-8-7-11-18(14-16)30-17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.587 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -5.92748	SlogP: 4.061	Reactive groups: 0

Topological Properties
Globularity: 0.0480721	Sterimol/B1: 2.14407	Sterimol/B2: 2.88714	Sterimol/B3: 5.45953
Sterimol/B4: 8.35652	Sterimol/L: 20.5779

Surface and Volume Properties
Accessible surface: 706.24	Positive charged surface: 430.646	Negative charged surface: 275.594	Volume: 375.25
Hydrophobic surface: 601.668	Hydrophilic surface: 104.572

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.