MMsINC Database Search


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MMsINC code: MMs02283056

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O(C(=O)c1ccccc1)CC(O)C(O)C(O)COC(=O)c1ccccc1

InChI:

InChI=1/C19H20O7/c20-15(11-25-18(23)13-7-3-1-4-8-13)17(22)16(21)12-26-19(24)14-9-5-2-6-10-14/h1-10,15-17,20-22H,11-12H2/t15-,16+,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.012 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.33506	SlogP: 0.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0138829	Sterimol/B1: 2.66653	Sterimol/B2: 3.21513	Sterimol/B3: 3.27973
Sterimol/B4: 5.23092	Sterimol/L: 21.9347

Surface and Volume Properties
Accessible surface: 649.804	Positive charged surface: 374.061	Negative charged surface: 275.743	Volume: 332.25
Hydrophobic surface: 485.828	Hydrophilic surface: 163.976

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.