MMsINC Database Search


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

MMsINC code: MMs00709966

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)CC(NC(=O)c1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-13-8-10-15(11-9-13)18(21)19-16(12-17(20)22-2)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.664 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.06292	SlogP: 3.12472	Reactive groups: 1

Topological Properties
Globularity: 0.118838	Sterimol/B1: 3.35298	Sterimol/B2: 4.36334	Sterimol/B3: 5.58687
Sterimol/B4: 7.75876	Sterimol/L: 14.2134

Surface and Volume Properties
Accessible surface: 576.424	Positive charged surface: 355.488	Negative charged surface: 220.936	Volume: 299.625
Hydrophobic surface: 515.279	Hydrophilic surface: 61.145

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.