MMsINC Database Search


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

MMsINC code: MMs00539482

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O1C(=O)C(=NC1=C)Cc1cc(OC)c(OCCC)cc1

InChI:

InChI=1/C15H17NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-15(17)20-10(2)16-12/h5-6,9H,2,4,7-8H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7347 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.97073	SlogP: 2.49547	Reactive groups: 1

Topological Properties
Globularity: 0.133071	Sterimol/B1: 2.73717	Sterimol/B2: 4.2445	Sterimol/B3: 4.36027
Sterimol/B4: 7.29221	Sterimol/L: 15.7501

Surface and Volume Properties
Accessible surface: 547.105	Positive charged surface: 376.822	Negative charged surface: 170.283	Volume: 266.5
Hydrophobic surface: 378.366	Hydrophilic surface: 168.739

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

MMs00539484
CHEMBLOCK-ZINC03662567