MMsINC Database Search


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MMsINC code: MMs02416667

Type: Neutral
Formula: C₁₅H₁₄O₇

SMILES:

O1c2c(ccc(O)c2O)C(O)C(O)C1c1cc(O)c(O)cc1

InChI:

InChI=1/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.028 kcal/mol

Physical Properties
Molecular Weight: 306.27 g/mol	logS: -1.47268	SlogP: 1.228	Reactive groups: 0

Topological Properties
Globularity: 0.0927614	Sterimol/B1: 2.67889	Sterimol/B2: 4.02222	Sterimol/B3: 4.5121
Sterimol/B4: 5.39999	Sterimol/L: 14.6518

Surface and Volume Properties
Accessible surface: 500.674	Positive charged surface: 324.752	Negative charged surface: 175.921	Volume: 259.125
Hydrophobic surface: 235.942	Hydrophilic surface: 264.732

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.