MMsINC Database Search


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

MMsINC code: MMs02398913

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.248 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.08214	SlogP: 4.45	Reactive groups: 1

Topological Properties
Globularity: 0.131835	Sterimol/B1: 2.72736	Sterimol/B2: 3.36926	Sterimol/B3: 4.75403
Sterimol/B4: 6.17175	Sterimol/L: 15.8466

Surface and Volume Properties
Accessible surface: 544.281	Positive charged surface: 367.857	Negative charged surface: 176.424	Volume: 335.5
Hydrophobic surface: 435.319	Hydrophilic surface: 108.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.