MMsINC Database Search


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

MMsINC code: MMs01359902

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N1CCc3c1cccc3)=O)cccc2

InChI:

InChI=1/C21H17NO4/c23-19-12-16-7-2-1-6-15(16)11-17(19)21(25)26-13-20(24)22-10-9-14-5-3-4-8-18(14)22/h1-8,11-12,23H,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.016 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.35685	SlogP: 3.29147	Reactive groups: 0

Topological Properties
Globularity: 0.00572182	Sterimol/B1: 2.40324	Sterimol/B2: 2.4322	Sterimol/B3: 2.49642
Sterimol/B4: 6.97829	Sterimol/L: 18.7049

Surface and Volume Properties
Accessible surface: 598.814	Positive charged surface: 346.188	Negative charged surface: 241.555	Volume: 324.625
Hydrophobic surface: 489.928	Hydrophilic surface: 108.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.