MMsINC Database Search


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

MMsINC code: MMs02171913

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O(C(=O)C)C12C3C(C4CCC(=O)C4(CC3)C)CCC1=CC(=O)CC2

InChI:

InChI=1/C20H26O4/c1-12(21)24-20-10-7-14(22)11-13(20)3-4-15-16-5-6-18(23)19(16,2)9-8-17(15)20/h11,15-17H,3-10H2,1-2H3/t15-,16+,17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.983 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -2.93484	SlogP: 3.383	Reactive groups: 1

Topological Properties
Globularity: 0.264776	Sterimol/B1: 2.05353	Sterimol/B2: 4.37735	Sterimol/B3: 4.61994
Sterimol/B4: 7.72849	Sterimol/L: 12.8654

Surface and Volume Properties
Accessible surface: 520.412	Positive charged surface: 341.652	Negative charged surface: 178.76	Volume: 319.25
Hydrophobic surface: 411.793	Hydrophilic surface: 108.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.