MMsINC Database Search


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MMsINC code: MMs02344159

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(cccc2)C(=O)C(O)=C1c1c(OC)cc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.854 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.37371	SlogP: 3.2143	Reactive groups: 1

Topological Properties
Globularity: 0.0864294	Sterimol/B1: 3.05257	Sterimol/B2: 4.5324	Sterimol/B3: 5.54995
Sterimol/B4: 5.98527	Sterimol/L: 16.3324

Surface and Volume Properties
Accessible surface: 558.537	Positive charged surface: 414.676	Negative charged surface: 143.86	Volume: 297.375
Hydrophobic surface: 467.585	Hydrophilic surface: 90.952

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.