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MMsINC code: MMs01792665

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

o1c2c(cc(cc2)CC(=O)c2ccc(OC)cc2O)cc1C(OCC)=O

InChI:

InChI=1/C20H18O6/c1-3-25-20(23)19-10-13-8-12(4-7-18(13)26-19)9-16(21)15-6-5-14(24-2)11-17(15)22/h4-8,10-11,22H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7236 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.51478	SlogP: 3.74907	Reactive groups: 0

Topological Properties
Globularity: 0.03897	Sterimol/B1: 3.58874	Sterimol/B2: 4.11104	Sterimol/B3: 4.18443
Sterimol/B4: 4.33965	Sterimol/L: 22.5925

Surface and Volume Properties
Accessible surface: 637.062	Positive charged surface: 420.896	Negative charged surface: 210.754	Volume: 327.375
Hydrophobic surface: 483.232	Hydrophilic surface: 153.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.