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MMsINC code: MMs00703080

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(ccc(OCc3ccccc3OC)c2)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C21H20O6/c1-13-16-8-7-15(26-12-14-5-3-4-6-18(14)25-2)11-19(16)27-21(24)17(13)9-10-20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1542 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.73933	SlogP: 4.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0171927	Sterimol/B1: 2.41375	Sterimol/B2: 3.14929	Sterimol/B3: 4.03906
Sterimol/B4: 6.84381	Sterimol/L: 20.2424

Surface and Volume Properties
Accessible surface: 634.986	Positive charged surface: 385.528	Negative charged surface: 249.458	Volume: 343.125
Hydrophobic surface: 473.825	Hydrophilic surface: 161.161

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

MMs00703081
CHEMBRIDGE-ZINC02145418