MMsINC Database Search


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MMsINC code: MMs03092016

Type: Neutral
Formula: C₁₂H₁₆O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(O)cc1

InChI:

InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9+,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1959 kcal/mol

Physical Properties
Molecular Weight: 272.253 g/mol	logS: -0.43536	SlogP: -1.4291	Reactive groups: 0

Topological Properties
Globularity: 0.083186	Sterimol/B1: 2.44408	Sterimol/B2: 3.90165	Sterimol/B3: 3.92596
Sterimol/B4: 6.36885	Sterimol/L: 13.2444

Surface and Volume Properties
Accessible surface: 473.39	Positive charged surface: 332.966	Negative charged surface: 140.424	Volume: 236.875
Hydrophobic surface: 249.905	Hydrophilic surface: 223.485

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.