MMsINC Database Search


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MMsINC code: MMs02384826

Type: Neutral
Formula: C₁₂H₁₆O₅

SMILES:

O1CC(O)C(O)C(O)C1OCc1ccccc1

InChI:

InChI=1/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5513 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.06567	SlogP: -0.0914	Reactive groups: 0

Topological Properties
Globularity: 0.0790962	Sterimol/B1: 2.56781	Sterimol/B2: 3.83266	Sterimol/B3: 3.96178
Sterimol/B4: 4.16046	Sterimol/L: 14.1493

Surface and Volume Properties
Accessible surface: 464.542	Positive charged surface: 314.08	Negative charged surface: 150.462	Volume: 224.875
Hydrophobic surface: 318.419	Hydrophilic surface: 146.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.