MMsINC Database Search


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MMsINC code: MMs01733438

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1CCOc2c1cc(cc2)CC(=O)c1c(O)cc(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7304 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.68291	SlogP: 1.99997	Reactive groups: 0

Topological Properties
Globularity: 0.0636777	Sterimol/B1: 2.63394	Sterimol/B2: 2.67824	Sterimol/B3: 4.47565
Sterimol/B4: 5.58388	Sterimol/L: 16.8952

Surface and Volume Properties
Accessible surface: 514.317	Positive charged surface: 351.99	Negative charged surface: 162.327	Volume: 266
Hydrophobic surface: 345.445	Hydrophilic surface: 168.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.