MMsINC Database Search


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MMsINC code: MMs03504882

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

O(C)C1(C)C(O)c2c(CC1O)c(O)c1c(C(=O)C=CC1=O)c2O

InChI:

InChI=1/C16H16O7/c1-16(23-2)9(19)5-6-10(15(16)22)14(21)12-8(18)4-3-7(17)11(12)13(6)20/h3-4,9,15,19-22H,5H2,1-2H3/t9-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.569 kcal/mol

Physical Properties
Molecular Weight: 320.297 g/mol	logS: -2.14766	SlogP: 0.48397	Reactive groups: 1

Topological Properties
Globularity: 0.0900847	Sterimol/B1: 3.1609	Sterimol/B2: 3.28897	Sterimol/B3: 4.30109
Sterimol/B4: 5.93843	Sterimol/L: 13.514

Surface and Volume Properties
Accessible surface: 480.868	Positive charged surface: 324.899	Negative charged surface: 155.969	Volume: 273.25
Hydrophobic surface: 258.605	Hydrophilic surface: 222.263

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.