MMsINC Database Search


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

MMsINC code: MMs02370212

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O(C(OC)(OC)CNC(C(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H25NO4/c1-22-19(23-2,24-3)14-20-17(15-10-6-4-7-11-15)18(21)16-12-8-5-9-13-16/h4-13,17-18,20-21H,14H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.25 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.23058	SlogP: 2.8349	Reactive groups: 0

Topological Properties
Globularity: 0.139621	Sterimol/B1: 2.72397	Sterimol/B2: 3.73492	Sterimol/B3: 5.65141
Sterimol/B4: 7.34537	Sterimol/L: 14.8962

Surface and Volume Properties
Accessible surface: 581.1	Positive charged surface: 431.475	Negative charged surface: 149.625	Volume: 335.625
Hydrophobic surface: 535.222	Hydrophilic surface: 45.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.