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MMsINC code: MMs00703107

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C21H16O6/c1-11-14-7-16-17(12-4-3-5-13(6-12)25-2)10-26-18(16)9-19(14)27-21(24)15(11)8-20(22)23/h3-7,9-10H,8H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9728 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -6.91084	SlogP: 4.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0423255	Sterimol/B1: 2.53564	Sterimol/B2: 2.59269	Sterimol/B3: 3.88225
Sterimol/B4: 7.40882	Sterimol/L: 17.708

Surface and Volume Properties
Accessible surface: 598.105	Positive charged surface: 347.553	Negative charged surface: 245.663	Volume: 327.75
Hydrophobic surface: 431.34	Hydrophilic surface: 166.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00703108
CHEMBRIDGE-ZINC02146610