MMsINC Database Search


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

MMsINC code: MMs00113371

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H19NO3/c1-12(13-8-5-4-6-9-13)18-17(19)16-14(20-2)10-7-11-15(16)21-3/h4-12H,1-3H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4411 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.72688	SlogP: 3.2903	Reactive groups: 0

Topological Properties
Globularity: 0.132652	Sterimol/B1: 2.88394	Sterimol/B2: 3.43898	Sterimol/B3: 5.71804
Sterimol/B4: 8.18862	Sterimol/L: 14.147

Surface and Volume Properties
Accessible surface: 551.808	Positive charged surface: 374.904	Negative charged surface: 176.904	Volume: 287.625
Hydrophobic surface: 496.151	Hydrophilic surface: 55.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.