MMsINC Database Search


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

MMsINC code: MMs01584478

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccccc1C(CC)C)=O

InChI:

InChI=1/C19H21NO4/c1-3-13(2)14-8-4-6-10-16(14)20-18(22)12-24-19(23)15-9-5-7-11-17(15)21/h4-11,13,21H,3,12H2,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.305 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.10722	SlogP: 3.7012	Reactive groups: 0

Topological Properties
Globularity: 0.0367902	Sterimol/B1: 1.99592	Sterimol/B2: 2.4299	Sterimol/B3: 4.92761
Sterimol/B4: 8.62121	Sterimol/L: 17.0725

Surface and Volume Properties
Accessible surface: 608.471	Positive charged surface: 377.048	Negative charged surface: 231.423	Volume: 320.875
Hydrophobic surface: 456.911	Hydrophilic surface: 151.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.