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MMsINC code: MMs03228000

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2cc(C(C3C(=O)CCCC3=O)c3ccc(OC)cc3)c(O)cc2OC1

InChI:

InChI=1/C21H20O6/c1-25-13-7-5-12(6-8-13)20(21-15(22)3-2-4-16(21)23)14-9-18-19(10-17(14)24)27-11-26-18/h5-10,20-21,24H,2-4,11H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0015 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -3.23953	SlogP: 3.1997	Reactive groups: 0

Topological Properties
Globularity: 0.213997	Sterimol/B1: 3.17751	Sterimol/B2: 4.95499	Sterimol/B3: 5.34347
Sterimol/B4: 8.07302	Sterimol/L: 13.8258

Surface and Volume Properties
Accessible surface: 585.464	Positive charged surface: 388.494	Negative charged surface: 196.97	Volume: 334.75
Hydrophobic surface: 425.083	Hydrophilic surface: 160.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs03228001
PUBCHEM-ZINC05249247