MMsINC Database Search


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MMsINC code: MMs03131010

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O1C(C(O)C(O)C=O)C(O)COC1c1ccccc1

InChI:

InChI=1/C13H16O6/c14-6-9(15)11(17)12-10(16)7-18-13(19-12)8-4-2-1-3-5-8/h1-6,9-13,15-17H,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)=80.2174 kcal/mol

Physical Properties
Molecular Weight: 268.265 g/mol	logS: -1.09822	SlogP: -0.5223	Reactive groups: 1

Topological Properties
Globularity: 0.129742	Sterimol/B1: 3.07927	Sterimol/B2: 3.37078	Sterimol/B3: 3.94052
Sterimol/B4: 6.69312	Sterimol/L: 13.2951

Surface and Volume Properties
Accessible surface: 474.882	Positive charged surface: 306.83	Negative charged surface: 168.053	Volume: 242
Hydrophobic surface: 304.704	Hydrophilic surface: 170.178

Pharmacophoric Properties
Hydrogen bond donors: 3	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.