MMsINC Database Search


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MMsINC code: MMs03363986

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-9(2)15-12(14)8-11(13)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9483 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.10041	SlogP: 2.1572	Reactive groups: 1

Topological Properties
Globularity: 0.0562761	Sterimol/B1: 2.3843	Sterimol/B2: 3.18808	Sterimol/B3: 3.70228
Sterimol/B4: 4.8774	Sterimol/L: 14.6871

Surface and Volume Properties
Accessible surface: 451.081	Positive charged surface: 279.61	Negative charged surface: 171.471	Volume: 213.5
Hydrophobic surface: 342.416	Hydrophilic surface: 108.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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.