MMsINC Database Search


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MMsINC code: MMs00004216

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

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

InChI:

InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.964 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.73669	SlogP: 1.64157	Reactive groups: 0

Topological Properties
Globularity: 0.087404	Sterimol/B1: 2.98968	Sterimol/B2: 3.73742	Sterimol/B3: 4.39219
Sterimol/B4: 4.7919	Sterimol/L: 14.6768

Surface and Volume Properties
Accessible surface: 494.903	Positive charged surface: 325.2	Negative charged surface: 169.703	Volume: 251.125
Hydrophobic surface: 262.309	Hydrophilic surface: 232.594

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.