MMsINC Database Search


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MMsINC code: MMs01490093

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

o1c(ccc1COc1ccc(cc1OC)C(OC)=O)C(OC)=O

InChI:

InChI=1/C16H16O7/c1-19-14-8-10(15(17)20-2)4-6-12(14)22-9-11-5-7-13(23-11)16(18)21-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7725 kcal/mol

Physical Properties
Molecular Weight: 320.297 g/mol	logS: -3.92149	SlogP: 2.7068	Reactive groups: 0

Topological Properties
Globularity: 0.0695718	Sterimol/B1: 2.38492	Sterimol/B2: 4.25112	Sterimol/B3: 4.97361
Sterimol/B4: 7.51388	Sterimol/L: 18.6323

Surface and Volume Properties
Accessible surface: 601.019	Positive charged surface: 430.604	Negative charged surface: 170.415	Volume: 290.875
Hydrophobic surface: 486.612	Hydrophilic surface: 114.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.