MMsINC Database Search


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MMsINC code: MMs02382728

Type: Neutral
Formula: C₁₄H₁₀O₆

SMILES:

O1c2c(C(=O)c3c1ccc(O)c3O)c(O)cc(OC)c2

InChI:

InChI=1/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9921 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -2.97117	SlogP: 2.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0167774	Sterimol/B1: 2.38604	Sterimol/B2: 2.75771	Sterimol/B3: 4.00597
Sterimol/B4: 4.93925	Sterimol/L: 15.0575

Surface and Volume Properties
Accessible surface: 462.602	Positive charged surface: 312.966	Negative charged surface: 149.636	Volume: 232.75
Hydrophobic surface: 292.942	Hydrophilic surface: 169.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.