MMsINC Database Search


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MMsINC code: MMs00058901

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1C(COC1=O)C(O)Cc1ccccc1

InChI:

InChI=1/C11H12O4/c12-9(10-7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2972 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.8512	SlogP: 1.12537	Reactive groups: 0

Topological Properties
Globularity: 0.0844039	Sterimol/B1: 2.97599	Sterimol/B2: 3.51841	Sterimol/B3: 3.57839
Sterimol/B4: 3.81297	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 399.814	Positive charged surface: 234.371	Negative charged surface: 165.443	Volume: 194
Hydrophobic surface: 289.253	Hydrophilic surface: 110.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.