MMsINC Database Search


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MMsINC code: MMs02399362

Type: Neutral
Formula: C₁₃H₁₈O₆

SMILES:

O1C(C(O)CO)C(O)C(OC1c1ccccc1)CO

InChI:

InChI=1/C13H18O6/c14-6-9(16)12-11(17)10(7-15)18-13(19-12)8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0418 kcal/mol

Physical Properties
Molecular Weight: 270.281 g/mol	logS: -0.86313	SlogP: -0.7289	Reactive groups: 0

Topological Properties
Globularity: 0.126071	Sterimol/B1: 2.88612	Sterimol/B2: 3.67487	Sterimol/B3: 4.70492
Sterimol/B4: 7.68149	Sterimol/L: 12.1585

Surface and Volume Properties
Accessible surface: 487.727	Positive charged surface: 332.082	Negative charged surface: 155.645	Volume: 246.25
Hydrophobic surface: 321.145	Hydrophilic surface: 166.582

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.