MMsINC Database Search


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

MMsINC code: MMs00351445

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)C)c1ccc(cc1OC)/C(=N\OC(=O)C)/CC

InChI:

InChI=1/C14H17NO5/c1-5-12(15-20-10(3)17)11-6-7-13(19-9(2)16)14(8-11)18-4/h6-8H,5H2,1-4H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.652 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.83351	SlogP: 2.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0398938	Sterimol/B1: 2.10226	Sterimol/B2: 2.43654	Sterimol/B3: 4.24319
Sterimol/B4: 7.93735	Sterimol/L: 15.8098

Surface and Volume Properties
Accessible surface: 542.861	Positive charged surface: 351.273	Negative charged surface: 191.588	Volume: 265.5
Hydrophobic surface: 420.782	Hydrophilic surface: 122.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.