MMsINC Database Search


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MMsINC code: MMs03101810

Type: Neutral
Formula: C₁₅H₁₄O₇

SMILES:

O1c2c(C(O)C(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5553 kcal/mol

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

Topological Properties
Globularity: 0.0739941	Sterimol/B1: 2.41988	Sterimol/B2: 3.73542	Sterimol/B3: 4.32659
Sterimol/B4: 5.45863	Sterimol/L: 14.6879

Surface and Volume Properties
Accessible surface: 501.244	Positive charged surface: 322.638	Negative charged surface: 178.606	Volume: 258.75
Hydrophobic surface: 239.024	Hydrophilic surface: 262.22

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.