MMsINC Database Search


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

MMsINC code: MMs00799657

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-12(14-7-4-3-5-8-14)18-17(20)15-9-6-10-16(11-15)21-13(2)19/h3-12H,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0608 kcal/mol

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

Topological Properties
Globularity: 0.0681895	Sterimol/B1: 2.07321	Sterimol/B2: 2.17424	Sterimol/B3: 5.53423
Sterimol/B4: 6.59335	Sterimol/L: 16.817

Surface and Volume Properties
Accessible surface: 547.957	Positive charged surface: 307.526	Negative charged surface: 240.431	Volume: 279
Hydrophobic surface: 452.578	Hydrophilic surface: 95.379

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.