MMsINC Database Search


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

MMsINC code: MMs02637487

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H15NO5/c1-11(20)23-14-7-8-16-15(10-14)18(21)24-17(19-16)9-12-3-5-13(22-2)6-4-12/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7637 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.98053	SlogP: 3.06357	Reactive groups: 0

Topological Properties
Globularity: 0.0499334	Sterimol/B1: 3.35457	Sterimol/B2: 3.46424	Sterimol/B3: 4.17652
Sterimol/B4: 7.10498	Sterimol/L: 16.9356

Surface and Volume Properties
Accessible surface: 573.798	Positive charged surface: 363.319	Negative charged surface: 210.479	Volume: 298.125
Hydrophobic surface: 452.491	Hydrophilic surface: 121.307

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.