MMsINC Database Search


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

MMsINC code: MMs00583714

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(CC)c2ccccc2)cc1)C

InChI:

InChI=1/C18H19NO3/c1-3-16(13-7-5-4-6-8-13)17(20)19-15-11-9-14(10-12-15)18(21)22-2/h4-12,16H,3H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8086 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.51506	SlogP: 3.6055	Reactive groups: 0

Topological Properties
Globularity: 0.047472	Sterimol/B1: 2.32202	Sterimol/B2: 3.66659	Sterimol/B3: 3.86455
Sterimol/B4: 7.34883	Sterimol/L: 16.246

Surface and Volume Properties
Accessible surface: 566.133	Positive charged surface: 363.557	Negative charged surface: 202.575	Volume: 298
Hydrophobic surface: 476.537	Hydrophilic surface: 89.596

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.