MMsINC Database Search


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

MMsINC code: MMs00745575

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(CCCOc1ccc(OCC)cc1)c1ccccc1CC=C

InChI:

InChI=1/C20H24O3/c1-3-8-17-9-5-6-10-20(17)23-16-7-15-22-19-13-11-18(12-14-19)21-4-2/h3,5-6,9-14H,1,4,7-8,15-16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1541 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -5.0175	SlogP: 4.66167	Reactive groups: 0

Topological Properties
Globularity: 0.015841	Sterimol/B1: 3.15017	Sterimol/B2: 3.15044	Sterimol/B3: 4.58485
Sterimol/B4: 5.77618	Sterimol/L: 20.0408

Surface and Volume Properties
Accessible surface: 649.251	Positive charged surface: 428.366	Negative charged surface: 220.886	Volume: 333.125
Hydrophobic surface: 565.276	Hydrophilic surface: 83.975

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.