MMsINC Database Search


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MMsINC code: MMs02486296

Type: Neutral
Formula: C₂₀H₂₆O₇

SMILES:

O(Cc1ccccc1)C(OCc1ccccc1)C(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C20H26O7/c21-11-16(22)17(23)18(24)19(25)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.892 kcal/mol

Physical Properties
Molecular Weight: 378.421 g/mol	logS: -2.27965	SlogP: 0.7148	Reactive groups: 0

Topological Properties
Globularity: 0.0779311	Sterimol/B1: 2.50591	Sterimol/B2: 3.35564	Sterimol/B3: 3.77286
Sterimol/B4: 11.7234	Sterimol/L: 17.5732

Surface and Volume Properties
Accessible surface: 669.304	Positive charged surface: 406.545	Negative charged surface: 262.759	Volume: 361.75
Hydrophobic surface: 471.211	Hydrophilic surface: 198.093

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.