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MMsINC code: MMs00833987

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1cc(OCC(O)=O)cc2

InChI:

InChI=1/C18H14O6/c1-22-15-5-3-2-4-12(15)14-9-24-16-8-11(23-10-17(19)20)6-7-13(16)18(14)21/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2131 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.35588	SlogP: 2.7748	Reactive groups: 1

Topological Properties
Globularity: 0.0427695	Sterimol/B1: 2.28431	Sterimol/B2: 2.30904	Sterimol/B3: 4.20674
Sterimol/B4: 6.9588	Sterimol/L: 18.6237

Surface and Volume Properties
Accessible surface: 562.343	Positive charged surface: 336.461	Negative charged surface: 225.882	Volume: 292
Hydrophobic surface: 420.363	Hydrophilic surface: 141.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00833988
CHEMDIV-ZINC00123370