MMsINC Database Search


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MMsINC code: MMs03808651

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1CC(OC(=O)c2cc(O)c(O)c(O)c2)Cc2c1cccc2

InChI:

InChI=1/C16H14O6/c17-12-6-10(7-13(18)15(12)19)16(20)22-11-5-9-3-1-2-4-14(9)21-8-11/h1-4,6-7,11,17-19H,5,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.308 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.70935	SlogP: 1.96387	Reactive groups: 0

Topological Properties
Globularity: 0.0382552	Sterimol/B1: 2.23028	Sterimol/B2: 3.37971	Sterimol/B3: 4.20774
Sterimol/B4: 4.73298	Sterimol/L: 17.075

Surface and Volume Properties
Accessible surface: 533.234	Positive charged surface: 329.309	Negative charged surface: 203.925	Volume: 268.375
Hydrophobic surface: 350.225	Hydrophilic surface: 183.009

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.