MMsINC Database Search


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

MMsINC code: MMs03214903

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1C2=C(C=CC1(C)C)C(=O)N(c1c2cccc1OCC=C(C)C)C

InChI:

InChI=1/C20H23NO3/c1-13(2)10-12-23-16-8-6-7-14-17(16)21(5)19(22)15-9-11-20(3,4)24-18(14)15/h6-11H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.613 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.72169	SlogP: 4.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0439385	Sterimol/B1: 2.80231	Sterimol/B2: 3.98625	Sterimol/B3: 4.05228
Sterimol/B4: 6.24686	Sterimol/L: 17.4818

Surface and Volume Properties
Accessible surface: 587.52	Positive charged surface: 399.001	Negative charged surface: 188.519	Volume: 329.25
Hydrophobic surface: 489.4	Hydrophilic surface: 98.12

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.