MMsINC Database Search


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

MMsINC code: MMs00732083

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCCOC(C)C

InChI:

InChI=1/C20H23NO3/c1-14(2)23-13-7-12-21-20(22)19-15-8-3-5-10-17(15)24-18-11-6-4-9-16(18)19/h3-6,8-11,14,19H,7,12-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9467 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.78272	SlogP: 3.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0586491	Sterimol/B1: 2.22152	Sterimol/B2: 4.93272	Sterimol/B3: 5.57172
Sterimol/B4: 6.2474	Sterimol/L: 17.8558

Surface and Volume Properties
Accessible surface: 622.065	Positive charged surface: 403.565	Negative charged surface: 218.501	Volume: 331
Hydrophobic surface: 542.789	Hydrophilic surface: 79.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.