MMsINC Database Search


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MMsINC code: MMs02267320

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

O(C)C1=CC(=O)c2c(C1=O)c(O)c1c(C(O)CC(O)(C1)C)c2O

InChI:

InChI=1/C16H16O7/c1-16(22)4-6-10(8(18)5-16)15(21)11-7(17)3-9(23-2)14(20)12(11)13(6)19/h3,8,18-19,21-22H,4-5H2,1-2H3/t8-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.181 kcal/mol

Physical Properties
Molecular Weight: 320.297 g/mol	logS: -2.2932	SlogP: 0.83317	Reactive groups: 1

Topological Properties
Globularity: 0.0513174	Sterimol/B1: 1.969	Sterimol/B2: 3.91199	Sterimol/B3: 4.70192
Sterimol/B4: 5.22468	Sterimol/L: 15.1465

Surface and Volume Properties
Accessible surface: 496.032	Positive charged surface: 346.901	Negative charged surface: 149.132	Volume: 273.75
Hydrophobic surface: 252.64	Hydrophilic surface: 243.392

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.