MMsINC Database Search


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MMsINC code: MMs02368510

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(C(O)=C(c3ccc(OC)cc3)C1=O)c(OC)cc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.401 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.37371	SlogP: 3.0577	Reactive groups: 0

Topological Properties
Globularity: 0.038628	Sterimol/B1: 2.52418	Sterimol/B2: 4.2704	Sterimol/B3: 5.18766
Sterimol/B4: 5.6037	Sterimol/L: 18.1585

Surface and Volume Properties
Accessible surface: 564.962	Positive charged surface: 414.462	Negative charged surface: 150.501	Volume: 298.75
Hydrophobic surface: 462.219	Hydrophilic surface: 102.743

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.