MMsINC Database Search


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

MMsINC code: MMs03483151

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1cc(ccc1O)\C=N\c1ccccc1C(OC)=O

InChI:

InChI=1/C16H15NO4/c1-20-15-9-11(7-8-14(15)18)10-17-13-6-4-3-5-12(13)16(19)21-2/h3-10,18H,1-2H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4996 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.37978	SlogP: 2.938	Reactive groups: 0

Topological Properties
Globularity: 0.0707571	Sterimol/B1: 2.32253	Sterimol/B2: 4.17471	Sterimol/B3: 4.71611
Sterimol/B4: 6.5394	Sterimol/L: 14.2302

Surface and Volume Properties
Accessible surface: 538.907	Positive charged surface: 385.469	Negative charged surface: 153.438	Volume: 273
Hydrophobic surface: 441.413	Hydrophilic surface: 97.494

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.