MMsINC Database Search


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MMsINC code: MMs02456764

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)=84.2183 kcal/mol

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

Topological Properties
Globularity: 0.0963502	Sterimol/B1: 2.54948	Sterimol/B2: 3.02492	Sterimol/B3: 3.55821
Sterimol/B4: 6.19198	Sterimol/L: 12.515

Surface and Volume Properties
Accessible surface: 435.619	Positive charged surface: 303.619	Negative charged surface: 132	Volume: 211.375
Hydrophobic surface: 206.5	Hydrophilic surface: 229.119

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.