MMsINC Database Search


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MMsINC code: MMs02253416

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C12H16O3/c1-8(13)15-9-5-6-11(14)10(7-9)12(2,3)4/h5-7,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4997 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.08258	SlogP: 2.615	Reactive groups: 0

Topological Properties
Globularity: 0.100512	Sterimol/B1: 3.34124	Sterimol/B2: 3.53147	Sterimol/B3: 3.61536
Sterimol/B4: 5.85452	Sterimol/L: 12.4207

Surface and Volume Properties
Accessible surface: 425.352	Positive charged surface: 267.66	Negative charged surface: 157.692	Volume: 211.625
Hydrophobic surface: 302.446	Hydrophilic surface: 122.906

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

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.