MMsINC Database Search


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

MMsINC code: MMs00482462

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(Cc1ccccc1)C(=O)C(N)CCC(OCc1ccccc1)=O

InChI:

InChI=1/C19H21NO4/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4676 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.71773	SlogP: 3.1135	Reactive groups: 1

Topological Properties
Globularity: 0.0402289	Sterimol/B1: 2.77876	Sterimol/B2: 4.08742	Sterimol/B3: 4.2075
Sterimol/B4: 6.39325	Sterimol/L: 19.549

Surface and Volume Properties
Accessible surface: 651.527	Positive charged surface: 395.119	Negative charged surface: 256.408	Volume: 323.875
Hydrophobic surface: 518.644	Hydrophilic surface: 132.883

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.