MMsINC Database Search


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MMsINC code: MMs02555277

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H16O6/c1-21-15-7-10(8-16(22-2)18(15)23-3)6-14-17(20)12-5-4-11(19)9-13(12)24-14/h4-9,19H,1-3H3/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.825 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.33768	SlogP: 3.0342	Reactive groups: 1

Topological Properties
Globularity: 0.0426227	Sterimol/B1: 2.56264	Sterimol/B2: 2.65185	Sterimol/B3: 3.67455
Sterimol/B4: 8.24055	Sterimol/L: 16.6945

Surface and Volume Properties
Accessible surface: 561.478	Positive charged surface: 417.382	Negative charged surface: 144.096	Volume: 297.875
Hydrophobic surface: 469.735	Hydrophilic surface: 91.743

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.