MMsINC Database Search


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

MMsINC code: MMs00549352

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C18H19NO3/c1-2-13-22-18(21)16(14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0123 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.23606	SlogP: 3.2064	Reactive groups: 0

Topological Properties
Globularity: 0.0898633	Sterimol/B1: 2.4835	Sterimol/B2: 3.81033	Sterimol/B3: 3.98313
Sterimol/B4: 8.55316	Sterimol/L: 16.924

Surface and Volume Properties
Accessible surface: 583.97	Positive charged surface: 349.534	Negative charged surface: 234.436	Volume: 300.375
Hydrophobic surface: 500.999	Hydrophilic surface: 82.971

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.