MMsINC Database Search


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

MMsINC code: MMs02688427

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

o1cccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(OC)=O

InChI:

InChI=1/C16H15NO5/c1-20-12-7-5-11(6-8-12)10-13(16(19)21-2)17-15(18)14-4-3-9-22-14/h3-10H,1-2H3,(H,17,18)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.218 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.0804	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0418475	Sterimol/B1: 2.50999	Sterimol/B2: 4.32611	Sterimol/B3: 4.62308
Sterimol/B4: 5.03541	Sterimol/L: 17.6814

Surface and Volume Properties
Accessible surface: 539.435	Positive charged surface: 342.377	Negative charged surface: 197.057	Volume: 277.625
Hydrophobic surface: 455.652	Hydrophilic surface: 83.783

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.