MMsINC Database Search


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

MMsINC code: MMs00456683

Type: Neutral
Formula: C₁₉H₂₄O₈

SMILES:

O1C(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCc1ccccc1

InChI:

InChI=1/C19H24O8/c1-11-16(25-12(2)20)17(26-13(3)21)18(27-14(4)22)19(24-11)23-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3/t11-,16-,17+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3064 kcal/mol

Physical Properties
Molecular Weight: 380.393 g/mol	logS: -3.24709	SlogP: 2.0095	Reactive groups: 0

Topological Properties
Globularity: 0.324468	Sterimol/B1: 2.18186	Sterimol/B2: 4.57949	Sterimol/B3: 7.9587
Sterimol/B4: 8.52003	Sterimol/L: 13.8938

Surface and Volume Properties
Accessible surface: 670.012	Positive charged surface: 398.724	Negative charged surface: 271.288	Volume: 354.625
Hydrophobic surface: 538.54	Hydrophilic surface: 131.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.