MMsINC Database Search


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MMsINC code: MMs02456763

Type: Neutral
Formula: C₁₁H₁₄O₆

SMILES:

O1C(C(O)C(O)C1CO)c1ccc(O)cc1O

InChI:

InChI=1/C11H14O6/c12-4-8-9(15)10(16)11(17-8)6-2-1-5(13)3-7(6)14/h1-3,8-16H,4H2/t8-,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.556 kcal/mol

Physical Properties
Molecular Weight: 242.227 g/mol	logS: -0.3184	SlogP: -0.6527	Reactive groups: 0

Topological Properties
Globularity: 0.122053	Sterimol/B1: 2.44027	Sterimol/B2: 3.13074	Sterimol/B3: 3.72252
Sterimol/B4: 5.70632	Sterimol/L: 12.6082

Surface and Volume Properties
Accessible surface: 432.151	Positive charged surface: 304.627	Negative charged surface: 127.524	Volume: 212
Hydrophobic surface: 211.257	Hydrophilic surface: 220.894

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.