MMsINC Database Search


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

MMsINC code: MMs00920096

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3816 kcal/mol

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

Topological Properties
Globularity: 0.0246869	Sterimol/B1: 3.57345	Sterimol/B2: 3.60557	Sterimol/B3: 3.69842
Sterimol/B4: 4.10149	Sterimol/L: 20.2053

Surface and Volume Properties
Accessible surface: 590.013	Positive charged surface: 327.542	Negative charged surface: 262.472	Volume: 295.625
Hydrophobic surface: 455.849	Hydrophilic surface: 134.164

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.