MMsINC Database Search


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MMsINC code: MMs02091552

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)C1c1cc(O)c(O)cc1

InChI:

InChI=1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8062 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -2.36852	SlogP: 1.5762	Reactive groups: 0

Topological Properties
Globularity: 0.073819	Sterimol/B1: 2.53324	Sterimol/B2: 3.40328	Sterimol/B3: 4.52077
Sterimol/B4: 5.65044	Sterimol/L: 14.6504

Surface and Volume Properties
Accessible surface: 488.535	Positive charged surface: 295.239	Negative charged surface: 193.296	Volume: 244.875
Hydrophobic surface: 261.68	Hydrophilic surface: 226.855

Pharmacophoric Properties
Hydrogen bond donors: 4	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.