MMsINC Database Search


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

MMsINC code: MMs01412752

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C20H17NO3/c1-14-6-2-5-9-18(14)21-19(22)13-24-20(23)17-11-10-15-7-3-4-8-16(15)12-17/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5783 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.80139	SlogP: 3.94372	Reactive groups: 0

Topological Properties
Globularity: 0.00894039	Sterimol/B1: 2.23155	Sterimol/B2: 2.29228	Sterimol/B3: 3.36332
Sterimol/B4: 6.61761	Sterimol/L: 19.2124

Surface and Volume Properties
Accessible surface: 588.505	Positive charged surface: 329.221	Negative charged surface: 249.265	Volume: 312
Hydrophobic surface: 515.374	Hydrophilic surface: 73.131

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