MMsINC Database Search


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

MMsINC code: MMs03399322

Type: Neutral
Formula: C₂₂H₃₄O₄

SMILES:

O(C(=O)c1ccccc1C(OCCCCCC)=O)CC(CCCC)CC

InChI:

InChI=1/C22H34O4/c1-4-7-9-12-16-25-21(23)19-14-10-11-15-20(19)22(24)26-17-18(6-3)13-8-5-2/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2061 kcal/mol

Physical Properties
Molecular Weight: 362.51 g/mol	logS: -7.01461	SlogP: 5.7969	Reactive groups: 0

Topological Properties
Globularity: 0.0241671	Sterimol/B1: 2.49336	Sterimol/B2: 2.97799	Sterimol/B3: 4.03638
Sterimol/B4: 10.3094	Sterimol/L: 21.5615

Surface and Volume Properties
Accessible surface: 738.157	Positive charged surface: 540.111	Negative charged surface: 198.046	Volume: 389.5
Hydrophobic surface: 628.091	Hydrophilic surface: 110.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.