MMsINC Database Search


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MMsINC code: MMs02293046

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(=O)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H20O6/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10H,5,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.81 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -4.00996	SlogP: 2.65047	Reactive groups: 1

Topological Properties
Globularity: 0.122737	Sterimol/B1: 2.46477	Sterimol/B2: 4.31595	Sterimol/B3: 5.32866
Sterimol/B4: 7.16359	Sterimol/L: 16.031

Surface and Volume Properties
Accessible surface: 581.103	Positive charged surface: 443.074	Negative charged surface: 138.029	Volume: 328.875
Hydrophobic surface: 482.724	Hydrophilic surface: 98.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.