MMsINC Database Search


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

MMsINC code: MMs00920370

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

o1nc(cc1C1CC1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H14N2O4/c1-20-15(19)10-4-2-3-5-11(10)16-14(18)12-8-13(21-17-12)9-6-7-9/h2-5,8-9H,6-7H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3161 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.15076	SlogP: 2.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0222125	Sterimol/B1: 1.969	Sterimol/B2: 2.71302	Sterimol/B3: 3.36515
Sterimol/B4: 8.98828	Sterimol/L: 15.5907

Surface and Volume Properties
Accessible surface: 535.177	Positive charged surface: 333.268	Negative charged surface: 201.908	Volume: 265
Hydrophobic surface: 394.917	Hydrophilic surface: 140.26

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.