MMsINC Database Search


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

MMsINC code: MMs02096713

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O1CCOc2c1cc(NC(Oc1ccccc1)=O)cc2

InChI:

InChI=1/C15H13NO4/c17-15(20-12-4-2-1-3-5-12)16-11-6-7-13-14(10-11)19-9-8-18-13/h1-7,10H,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.604 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.64572	SlogP: 3.0687	Reactive groups: 0

Topological Properties
Globularity: 0.0545228	Sterimol/B1: 3.42766	Sterimol/B2: 3.56209	Sterimol/B3: 4.33438
Sterimol/B4: 4.38328	Sterimol/L: 16.4695

Surface and Volume Properties
Accessible surface: 500.578	Positive charged surface: 322.299	Negative charged surface: 178.278	Volume: 248.625
Hydrophobic surface: 426.73	Hydrophilic surface: 73.848

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.