MMsINC Database Search


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

MMsINC code: MMs01412793

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C20H17NO3/c22-19(21-13-15-6-2-1-3-7-15)14-24-20(23)18-11-10-16-8-4-5-9-17(16)12-18/h1-12H,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8505 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.58496	SlogP: 3.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0217785	Sterimol/B1: 3.39887	Sterimol/B2: 3.61718	Sterimol/B3: 3.6182
Sterimol/B4: 4.81074	Sterimol/L: 20.8921

Surface and Volume Properties
Accessible surface: 608.115	Positive charged surface: 338.87	Negative charged surface: 257.335	Volume: 311.875
Hydrophobic surface: 514.754	Hydrophilic surface: 93.361

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.