MMsINC Database Search


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MMsINC code: MMs01430580

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1cc(ccc1OC)C(=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C18H18O6/c1-22-16-8-7-14(9-17(16)23-2)15(20)11-24-18(21)13-5-3-12(10-19)4-6-13/h3-9,19H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.602 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.73764	SlogP: 2.5022	Reactive groups: 0

Topological Properties
Globularity: 0.0078069	Sterimol/B1: 2.22148	Sterimol/B2: 2.47721	Sterimol/B3: 2.87589
Sterimol/B4: 7.49468	Sterimol/L: 20.0035

Surface and Volume Properties
Accessible surface: 615.216	Positive charged surface: 422.612	Negative charged surface: 192.604	Volume: 309.25
Hydrophobic surface: 459.211	Hydrophilic surface: 156.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.