MMsINC Database Search


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MMsINC code: MMs01779819

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

o1c(ccc1C(OCC)=O)C1=COc2c(cc(CC)c(O)c2)C1=O

InChI:

InChI=1/C18H16O6/c1-3-10-7-11-16(8-13(10)19)23-9-12(17(11)20)14-5-6-15(24-14)18(21)22-4-2/h5-9,19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7131 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -5.18645	SlogP: 3.34047	Reactive groups: 1

Topological Properties
Globularity: 0.0356924	Sterimol/B1: 2.48518	Sterimol/B2: 3.03614	Sterimol/B3: 3.43296
Sterimol/B4: 7.84393	Sterimol/L: 16.197

Surface and Volume Properties
Accessible surface: 586.105	Positive charged surface: 356.348	Negative charged surface: 229.757	Volume: 298.5
Hydrophobic surface: 415.42	Hydrophilic surface: 170.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.