MMsINC Database Search


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

MMsINC code: MMs01430821

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21NO4/c1-2-23(20-9-5-7-17-6-3-4-8-19(17)20)21(25)15-27-22(26)18-12-10-16(14-24)11-13-18/h3-13,24H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.77 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.63316	SlogP: 3.8084	Reactive groups: 0

Topological Properties
Globularity: 0.089538	Sterimol/B1: 2.53818	Sterimol/B2: 3.77832	Sterimol/B3: 6.20387
Sterimol/B4: 6.833	Sterimol/L: 18.0751

Surface and Volume Properties
Accessible surface: 639.596	Positive charged surface: 372.538	Negative charged surface: 258.498	Volume: 353.25
Hydrophobic surface: 495.113	Hydrophilic surface: 144.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.