MMsINC Database Search


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MMsINC code: MMs03147209

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

O1c2c(C(O)C(O)C1c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0546 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.83463	SlogP: 1.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0660602	Sterimol/B1: 2.19842	Sterimol/B2: 3.89509	Sterimol/B3: 4.19147
Sterimol/B4: 5.22409	Sterimol/L: 14.6823

Surface and Volume Properties
Accessible surface: 492	Positive charged surface: 310.841	Negative charged surface: 181.159	Volume: 254.125
Hydrophobic surface: 274.253	Hydrophilic surface: 217.747

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.