MMsINC Database Search


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MMsINC code: MMs01274549

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)C(O)c1ccccc1

InChI:

InChI=1/C18H18O6/c1-22-13-8-9-14(16(10-13)23-2)15(19)11-24-18(21)17(20)12-6-4-3-5-7-12/h3-10,17,20H,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.215 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.76408	SlogP: 2.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0638563	Sterimol/B1: 2.6064	Sterimol/B2: 3.37513	Sterimol/B3: 4.70324
Sterimol/B4: 7.69819	Sterimol/L: 16.755

Surface and Volume Properties
Accessible surface: 599.623	Positive charged surface: 397.944	Negative charged surface: 201.678	Volume: 306.25
Hydrophobic surface: 481.981	Hydrophilic surface: 117.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.