MMsINC Database Search


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MMsINC code: MMs03089766

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0206 kcal/mol

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

Topological Properties
Globularity: 0.0830325	Sterimol/B1: 2.31345	Sterimol/B2: 4.41197	Sterimol/B3: 4.81481
Sterimol/B4: 5.10112	Sterimol/L: 14.6882

Surface and Volume Properties
Accessible surface: 493.751	Positive charged surface: 321.959	Negative charged surface: 171.792	Volume: 251.375
Hydrophobic surface: 279.334	Hydrophilic surface: 214.417

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.