MMsINC Database Search


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MMsINC code: MMs01409918

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

o1c(ccc1COC(=O)c1cccc(OC)c1OC)C(OC)=O

InChI:

InChI=1/C16H16O7/c1-19-12-6-4-5-11(14(12)20-2)15(17)22-9-10-7-8-13(23-10)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)=91.2955 kcal/mol

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

Topological Properties
Globularity: 0.0817587	Sterimol/B1: 3.59705	Sterimol/B2: 4.41562	Sterimol/B3: 4.61052
Sterimol/B4: 5.83422	Sterimol/L: 18.4799

Surface and Volume Properties
Accessible surface: 590.208	Positive charged surface: 427.631	Negative charged surface: 162.577	Volume: 289.125
Hydrophobic surface: 486.432	Hydrophilic surface: 103.776

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.