MMsINC Database Search


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MMsINC code: MMs02892843

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O(CC(O)COC(=O)C(C)=C)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H20O6/c1-13(2)20(24)26-12-15(21)11-25-16-8-9-17(18(22)10-16)19(23)14-6-4-3-5-7-14/h3-10,15,21-22H,1,11-12H2,2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.503 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -3.86493	SlogP: 2.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0430777	Sterimol/B1: 3.5349	Sterimol/B2: 3.65178	Sterimol/B3: 4.53946
Sterimol/B4: 5.06284	Sterimol/L: 21.7368

Surface and Volume Properties
Accessible surface: 657.738	Positive charged surface: 383.225	Negative charged surface: 274.512	Volume: 340.125
Hydrophobic surface: 461.28	Hydrophilic surface: 196.458

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: no related molecules available.