MMsINC Database Search


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MMsINC code: MMs03287223

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CC(OC(=O)CC)C)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-3-12(13)15-10(2)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7992 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.37977	SlogP: 2.4071	Reactive groups: 1

Topological Properties
Globularity: 0.0950466	Sterimol/B1: 2.54167	Sterimol/B2: 3.33439	Sterimol/B3: 3.94924
Sterimol/B4: 5.40093	Sterimol/L: 14.9617

Surface and Volume Properties
Accessible surface: 461.391	Positive charged surface: 300.784	Negative charged surface: 160.607	Volume: 215.75
Hydrophobic surface: 387.535	Hydrophilic surface: 73.856

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

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.