MMsINC Database Search


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

MMsINC code: MMs01452117

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccccc1)C

InChI:

InChI=1/C18H19NO4/c1-13(23-18(21)15-6-4-3-5-7-15)17(20)19-12-14-8-10-16(22-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.064 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.08467	SlogP: 2.8233	Reactive groups: 0

Topological Properties
Globularity: 0.0452388	Sterimol/B1: 2.31043	Sterimol/B2: 2.47859	Sterimol/B3: 5.34439
Sterimol/B4: 5.39899	Sterimol/L: 20.5457

Surface and Volume Properties
Accessible surface: 610.143	Positive charged surface: 379.014	Negative charged surface: 231.128	Volume: 307.625
Hydrophobic surface: 499.652	Hydrophilic surface: 110.491

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