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MMsINC code: MMs02602730

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(C(=O)C(OC(C(O)=O)C)=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C21H20O6/c1-11-9-12(2)17-16(10-11)27-19(14-5-7-15(25-4)8-6-14)20(18(17)22)26-13(3)21(23)24/h5-10,13H,1-4H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.088 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.95617	SlogP: 3.74564	Reactive groups: 1

Topological Properties
Globularity: 0.0575109	Sterimol/B1: 2.27628	Sterimol/B2: 3.04895	Sterimol/B3: 4.18176
Sterimol/B4: 8.83212	Sterimol/L: 16.2925

Surface and Volume Properties
Accessible surface: 606.755	Positive charged surface: 399.523	Negative charged surface: 207.232	Volume: 344.5
Hydrophobic surface: 481.716	Hydrophilic surface: 125.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02602731
OTAVA-ZINC05556502