MMsINC Database Search


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

MMsINC code: MMs00585217

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)C)c1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-12(14-8-4-3-5-9-14)18-17(20)15-10-6-7-11-16(15)21-13(2)19/h3-12H,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9439 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.97964	SlogP: 3.1984	Reactive groups: 0

Topological Properties
Globularity: 0.0635349	Sterimol/B1: 2.28571	Sterimol/B2: 3.30314	Sterimol/B3: 4.6834
Sterimol/B4: 7.41902	Sterimol/L: 14.5128

Surface and Volume Properties
Accessible surface: 532.511	Positive charged surface: 297.719	Negative charged surface: 234.793	Volume: 281.125
Hydrophobic surface: 457.708	Hydrophilic surface: 74.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.