MMsINC Database Search


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

MMsINC code: MMs01080422

Type: Neutral
Formula: C₂₄H₃₀O₄

SMILES:

O(C(=O)CC)c1ccc(cc1)C(C(CC)c1ccc(OC(=O)CC)cc1)CC

InChI:

InChI=1/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1888 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -7.04764	SlogP: 6.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0798852	Sterimol/B1: 2.38769	Sterimol/B2: 2.73193	Sterimol/B3: 5.10579
Sterimol/B4: 9.5435	Sterimol/L: 18.57

Surface and Volume Properties
Accessible surface: 700.996	Positive charged surface: 478.943	Negative charged surface: 222.053	Volume: 395.625
Hydrophobic surface: 551.163	Hydrophilic surface: 149.833

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.