MMsINC Database Search


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MMsINC code: MMs02325164

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-3-9(2)15-12(14)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7928 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.42026	SlogP: 2.1572	Reactive groups: 0

Topological Properties
Globularity: 0.222557	Sterimol/B1: 2.46957	Sterimol/B2: 3.76325	Sterimol/B3: 4.7084
Sterimol/B4: 5.35615	Sterimol/L: 12.1159

Surface and Volume Properties
Accessible surface: 436.922	Positive charged surface: 270.457	Negative charged surface: 166.465	Volume: 215.625
Hydrophobic surface: 330.812	Hydrophilic surface: 106.11

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.