MMsINC Database Search


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MMsINC code: MMs03090183

Type: Neutral
Formula: C₁₄H₂₀O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCc1ccc(O)cc1

InChI:

InChI=1/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1082 kcal/mol

Physical Properties
Molecular Weight: 300.307 g/mol	logS: -0.56265	SlogP: -1.24883	Reactive groups: 0

Topological Properties
Globularity: 0.0676086	Sterimol/B1: 3.19616	Sterimol/B2: 3.41275	Sterimol/B3: 3.45371
Sterimol/B4: 6.81712	Sterimol/L: 15.3068

Surface and Volume Properties
Accessible surface: 536.624	Positive charged surface: 379.3	Negative charged surface: 157.324	Volume: 272.625
Hydrophobic surface: 301.663	Hydrophilic surface: 234.961

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