MMsINC Database Search


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

MMsINC code: MMs02469876

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1C(COCc2ccccc2)C(O)C(O)C1n1cccc1

InChI:

InChI=1/C16H19NO4/c18-14-13(11-20-10-12-6-2-1-3-7-12)21-16(15(14)19)17-8-4-5-9-17/h1-9,13-16,18-19H,10-11H2/t13-,14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7147 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -1.39978	SlogP: 1.686	Reactive groups: 0

Topological Properties
Globularity: 0.0794879	Sterimol/B1: 2.98189	Sterimol/B2: 3.47722	Sterimol/B3: 4.14227
Sterimol/B4: 6.80346	Sterimol/L: 15.1977

Surface and Volume Properties
Accessible surface: 563.301	Positive charged surface: 356.93	Negative charged surface: 206.372	Volume: 280.5
Hydrophobic surface: 431.282	Hydrophilic surface: 132.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.