MMsINC Database Search


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

MMsINC code: MMs00711879

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

o1cccc1C1CC(=O)c2c([nH]c(C(OC3CCCC3)=O)c2C)C1

InChI:

InChI=1/C19H21NO4/c1-11-17-14(9-12(10-15(17)21)16-7-4-8-23-16)20-18(11)19(22)24-13-5-2-3-6-13/h4,7-8,12-13,20H,2-3,5-6,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4079 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.45826	SlogP: 3.92819	Reactive groups: 0

Topological Properties
Globularity: 0.0432314	Sterimol/B1: 2.1037	Sterimol/B2: 3.51282	Sterimol/B3: 3.7716
Sterimol/B4: 7.62934	Sterimol/L: 17.7864

Surface and Volume Properties
Accessible surface: 594.112	Positive charged surface: 386.34	Negative charged surface: 207.772	Volume: 315.125
Hydrophobic surface: 494.002	Hydrophilic surface: 100.11

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.