MMsINC Database Search


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MMsINC code: MMs02901120

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.237 kcal/mol

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

Topological Properties
Globularity: 0.0126627	Sterimol/B1: 2.60989	Sterimol/B2: 2.75312	Sterimol/B3: 5.23347
Sterimol/B4: 5.25271	Sterimol/L: 18.3454

Surface and Volume Properties
Accessible surface: 560.112	Positive charged surface: 402.998	Negative charged surface: 157.115	Volume: 296.75
Hydrophobic surface: 462.068	Hydrophilic surface: 98.044

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.