MMsINC Database Search


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MMsINC code: MMs02453676

Type: Neutral
Formula: C₂₀H₂₀O₇

SMILES:

O1C(COC(=O)c2ccccc2)C(O)C(O)C1COC(=O)c1ccccc1

InChI:

InChI=1/C20H20O7/c21-17-15(11-25-19(23)13-7-3-1-4-8-13)27-16(18(17)22)12-26-20(24)14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12H2/t15-,16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.361 kcal/mol

Physical Properties
Molecular Weight: 372.373 g/mol	logS: -3.82908	SlogP: 1.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0725017	Sterimol/B1: 2.67392	Sterimol/B2: 3.03103	Sterimol/B3: 4.28663
Sterimol/B4: 10.8085	Sterimol/L: 16.2491

Surface and Volume Properties
Accessible surface: 670.623	Positive charged surface: 405.177	Negative charged surface: 265.446	Volume: 342.375
Hydrophobic surface: 510.136	Hydrophilic surface: 160.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.