MMsINC Database Search


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MMsINC code: MMs00058903

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)=42.1985 kcal/mol

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

Topological Properties
Globularity: 0.0793932	Sterimol/B1: 2.80541	Sterimol/B2: 3.65126	Sterimol/B3: 3.91796
Sterimol/B4: 3.99464	Sterimol/L: 12.5377

Surface and Volume Properties
Accessible surface: 405.357	Positive charged surface: 238.711	Negative charged surface: 166.646	Volume: 192.5
Hydrophobic surface: 281.818	Hydrophilic surface: 123.539

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.