MMsINC Database Search


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MMsINC code: MMs03104098

Type: Neutral
Formula: C₁₆H₂₂O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1OC)\C=C\CO

InChI:

InChI=1/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.194 kcal/mol

Physical Properties
Molecular Weight: 342.344 g/mol	logS: -1.12453	SlogP: -1.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0657334	Sterimol/B1: 2.47648	Sterimol/B2: 2.8211	Sterimol/B3: 4.30679
Sterimol/B4: 9.35687	Sterimol/L: 16.086

Surface and Volume Properties
Accessible surface: 600.849	Positive charged surface: 446.18	Negative charged surface: 154.668	Volume: 308.875
Hydrophobic surface: 337.861	Hydrophilic surface: 262.988

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.