MMsINC Database Search


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MMsINC code: MMs02188043

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1CC(Cc2cc(O)c(OC)cc2)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C18H18O5/c1-21-13-4-5-14-17(9-13)23-10-12(18(14)20)7-11-3-6-16(22-2)15(19)8-11/h3-6,8-9,12,19H,7,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2151 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.21367	SlogP: 2.84337	Reactive groups: 0

Topological Properties
Globularity: 0.0461223	Sterimol/B1: 2.58796	Sterimol/B2: 2.81356	Sterimol/B3: 4.13171
Sterimol/B4: 7.27629	Sterimol/L: 17.1837

Surface and Volume Properties
Accessible surface: 547.185	Positive charged surface: 392.684	Negative charged surface: 154.501	Volume: 295.25
Hydrophobic surface: 443.383	Hydrophilic surface: 103.802

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.