MMsINC Database Search


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MMsINC code: MMs02366794

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC1

InChI:

InChI=1/C19H18O5/c20-18(14-7-3-1-4-8-14)23-16-11-12-22-13-17(16)24-19(21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7068 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.43593	SlogP: 2.8579	Reactive groups: 0

Topological Properties
Globularity: 0.114127	Sterimol/B1: 2.42269	Sterimol/B2: 3.88877	Sterimol/B3: 4.16429
Sterimol/B4: 9.05915	Sterimol/L: 15.1843

Surface and Volume Properties
Accessible surface: 583.682	Positive charged surface: 343.385	Negative charged surface: 240.297	Volume: 312.25
Hydrophobic surface: 514.334	Hydrophilic surface: 69.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.