MMsINC Database Search


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

MMsINC code: MMs03408945

Type: Neutral
Formula: C₂₂H₃₄O₄

SMILES:

O(C(=O)c1ccccc1C(OCCC(CCC)C)=O)CCC(CCC)C

InChI:

InChI=1/C22H34O4/c1-5-9-17(3)13-15-25-21(23)19-11-7-8-12-20(19)22(24)26-16-14-18(4)10-6-2/h7-8,11-12,17-18H,5-6,9-10,13-16H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9371 kcal/mol

Physical Properties
Molecular Weight: 362.51 g/mol	logS: -7.32806	SlogP: 5.6528	Reactive groups: 0

Topological Properties
Globularity: 0.0336741	Sterimol/B1: 2.40011	Sterimol/B2: 2.50193	Sterimol/B3: 4.93972
Sterimol/B4: 10.8236	Sterimol/L: 21.4946

Surface and Volume Properties
Accessible surface: 739.224	Positive charged surface: 524.396	Negative charged surface: 214.827	Volume: 391
Hydrophobic surface: 603.354	Hydrophilic surface: 135.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.