MMsINC Database Search


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MMsINC code: MMs00055581

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2826 kcal/mol

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

Topological Properties
Globularity: 0.0843815	Sterimol/B1: 2.97586	Sterimol/B2: 3.51926	Sterimol/B3: 3.57835
Sterimol/B4: 3.81237	Sterimol/L: 12.7861

Surface and Volume Properties
Accessible surface: 402.637	Positive charged surface: 235.631	Negative charged surface: 167.005	Volume: 194.25
Hydrophobic surface: 289.52	Hydrophilic surface: 113.117

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.