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MMsINC code: MMs03364109

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(Cc1ccccc1)C(C(C)C)C(O)=O

InChI:

InChI=1/C12H16O3/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2216 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.22767	SlogP: 2.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0617218	Sterimol/B1: 2.9342	Sterimol/B2: 3.44964	Sterimol/B3: 3.80439
Sterimol/B4: 4.83299	Sterimol/L: 13.228

Surface and Volume Properties
Accessible surface: 434.587	Positive charged surface: 273.64	Negative charged surface: 160.947	Volume: 212.875
Hydrophobic surface: 313.999	Hydrophilic surface: 120.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03364110
PUBCHEM-ZINC05733102