MMsINC Database Search


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MMsINC code: MMs02133160

Type: Neutral
Formula: C₁₂H₁₂O₆

SMILES:

O1C(=O)C(=Cc2oc(cc2)CO)C(OC1(C)C)=O

InChI:

InChI=1/C12H12O6/c1-12(2)17-10(14)9(11(15)18-12)5-7-3-4-8(6-13)16-7/h3-5,13H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7936 kcal/mol

Physical Properties
Molecular Weight: 252.222 g/mol	logS: -3.22492	SlogP: 1.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0697252	Sterimol/B1: 2.09574	Sterimol/B2: 3.89518	Sterimol/B3: 4.84222
Sterimol/B4: 5.0747	Sterimol/L: 12.9424

Surface and Volume Properties
Accessible surface: 458.365	Positive charged surface: 268.572	Negative charged surface: 189.793	Volume: 219.125
Hydrophobic surface: 263.713	Hydrophilic surface: 194.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.