MMsINC Database Search


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

MMsINC code: MMs00278604

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

o1cccc1C(=O)NCC(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C15H13NO5/c17-12(11-5-2-1-3-6-11)10-21-14(18)9-16-15(19)13-7-4-8-20-13/h1-8H,9-10H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2422 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -3.79	SlogP: 1.4355	Reactive groups: 1

Topological Properties
Globularity: 0.00368441	Sterimol/B1: 2.37376	Sterimol/B2: 2.37649	Sterimol/B3: 3.36824
Sterimol/B4: 4.84259	Sterimol/L: 19.369

Surface and Volume Properties
Accessible surface: 545.171	Positive charged surface: 290.119	Negative charged surface: 255.052	Volume: 262
Hydrophobic surface: 402.178	Hydrophilic surface: 142.993

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.