MMsINC Database Search


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

MMsINC code: MMs02433618

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

Oc1cc(ccc1C(=O)CCCCCC(=O)c1ccc(cc1O)C)C

InChI:

InChI=1/C21H24O4/c1-14-8-10-16(20(24)12-14)18(22)6-4-3-5-7-19(23)17-11-9-15(2)13-21(17)25/h8-13,24-25H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6932 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -4.69558	SlogP: 4.73074	Reactive groups: 0

Topological Properties
Globularity: 0.00747386	Sterimol/B1: 2.5141	Sterimol/B2: 2.63081	Sterimol/B3: 2.72516
Sterimol/B4: 5.73438	Sterimol/L: 22.2826

Surface and Volume Properties
Accessible surface: 652.71	Positive charged surface: 430.961	Negative charged surface: 221.749	Volume: 342.25
Hydrophobic surface: 513.994	Hydrophilic surface: 138.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.