MMsINC Database Search


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MMsINC code: MMs03483259

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1CC(c2ccc(O)cc2OC)C(=O)c2c1cc(O)cc2O

InChI:

InChI=1/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.367 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.55747	SlogP: 2.1709	Reactive groups: 0

Topological Properties
Globularity: 0.162473	Sterimol/B1: 2.8333	Sterimol/B2: 4.18235	Sterimol/B3: 4.37787
Sterimol/B4: 6.42791	Sterimol/L: 13.7957

Surface and Volume Properties
Accessible surface: 506.971	Positive charged surface: 344.776	Negative charged surface: 162.196	Volume: 263.75
Hydrophobic surface: 319.832	Hydrophilic surface: 187.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.