MMsINC Database Search


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

MMsINC code: MMs00464944

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O1C(CCCC(=O)CCC\C=C\c2c(C1=O)c(O)cc(OC)c2)C

InChI:

InChI=1/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.15 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -3.30634	SlogP: 3.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0614362	Sterimol/B1: 2.10438	Sterimol/B2: 2.22726	Sterimol/B3: 4.24481
Sterimol/B4: 9.3797	Sterimol/L: 15.4383

Surface and Volume Properties
Accessible surface: 540.985	Positive charged surface: 388.232	Negative charged surface: 152.752	Volume: 321.625
Hydrophobic surface: 415.12	Hydrophilic surface: 125.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.