MMsINC Database Search


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MMsINC code: MMs00121919

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccccc2)=C1C(OCC)=O

InChI:

InChI=1/C18H14O6/c1-2-22-18(21)17-16(23-12-6-4-3-5-7-12)15(20)13-9-8-11(19)10-14(13)24-17/h3-10,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5388 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.97276	SlogP: 2.821	Reactive groups: 1

Topological Properties
Globularity: 0.107993	Sterimol/B1: 2.10258	Sterimol/B2: 3.76201	Sterimol/B3: 3.91442
Sterimol/B4: 9.91242	Sterimol/L: 14.3257

Surface and Volume Properties
Accessible surface: 567.746	Positive charged surface: 339.917	Negative charged surface: 227.829	Volume: 293.25
Hydrophobic surface: 433.98	Hydrophilic surface: 133.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.