MMsINC Database Search


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

MMsINC code: MMs01179845

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)CCC(=O)N(CC)c1ccccc1C

InChI:

InChI=1/C19H21NO3/c1-3-20(16-7-5-4-6-14(16)2)19(21)11-9-15-8-10-17-18(12-15)23-13-22-17/h4-8,10,12H,3,9,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3401 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.63505	SlogP: 3.70939	Reactive groups: 0

Topological Properties
Globularity: 0.0760452	Sterimol/B1: 2.12848	Sterimol/B2: 2.47477	Sterimol/B3: 5.31127
Sterimol/B4: 6.41958	Sterimol/L: 17.6817

Surface and Volume Properties
Accessible surface: 563.571	Positive charged surface: 363.234	Negative charged surface: 200.337	Volume: 310.75
Hydrophobic surface: 466.874	Hydrophilic surface: 96.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.