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MMsINC code: MMs00781551

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C2=C(C(C3=C1CCCC3=O)c1cc(C(O)=O)c(OC)cc1)C(=O)CCC2

InChI:

InChI=1/C21H20O6/c1-26-15-9-8-11(10-12(15)21(24)25)18-19-13(22)4-2-6-16(19)27-17-7-3-5-14(23)20(17)18/h8-10,18H,2-7H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9388 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -3.85768	SlogP: 3.5214	Reactive groups: 1

Topological Properties
Globularity: 0.288144	Sterimol/B1: 1.969	Sterimol/B2: 5.81614	Sterimol/B3: 5.81784
Sterimol/B4: 7.43639	Sterimol/L: 12.6927

Surface and Volume Properties
Accessible surface: 589.226	Positive charged surface: 412.088	Negative charged surface: 177.138	Volume: 331.25
Hydrophobic surface: 436.713	Hydrophilic surface: 152.513

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

MMs00781552
CHEMBRIDGE-ZINC04739297