MMsINC Database Search


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MMsINC code: MMs00642507

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

o1c2c(cc(OC(=O)c3occc3)cc2)c(C(OCC)=O)c1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1051 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -6.32348	SlogP: 4.7192	Reactive groups: 0

Topological Properties
Globularity: 0.0594437	Sterimol/B1: 2.49478	Sterimol/B2: 2.79824	Sterimol/B3: 4.45605
Sterimol/B4: 10.1843	Sterimol/L: 16.8796

Surface and Volume Properties
Accessible surface: 630.593	Positive charged surface: 365.456	Negative charged surface: 260.203	Volume: 337.25
Hydrophobic surface: 480.969	Hydrophilic surface: 149.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.