MMsINC Database Search


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

MMsINC code: MMs00919795

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-15-8-6-14(7-9-15)17-12-16(20-23-17)18(22)19-11-10-13-4-2-1-3-5-13/h1-9,12,21H,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4806 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.19288	SlogP: 3.01967	Reactive groups: 0

Topological Properties
Globularity: 0.0243452	Sterimol/B1: 3.20274	Sterimol/B2: 3.61606	Sterimol/B3: 3.62331
Sterimol/B4: 4.35193	Sterimol/L: 20.7642

Surface and Volume Properties
Accessible surface: 587.981	Positive charged surface: 326.415	Negative charged surface: 261.567	Volume: 293.875
Hydrophobic surface: 453.399	Hydrophilic surface: 134.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.