MMsINC Database Search


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MMsINC code: MMs02546583

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

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

InChI:

InChI=1/C12H14O3/c1-8-4-5-10(6-9(8)2)11(13)7-12(14)15-3/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2616 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.92772	SlogP: 2.04924	Reactive groups: 1

Topological Properties
Globularity: 0.0160679	Sterimol/B1: 2.37928	Sterimol/B2: 2.512	Sterimol/B3: 3.09947
Sterimol/B4: 5.17029	Sterimol/L: 14.7267

Surface and Volume Properties
Accessible surface: 438.61	Positive charged surface: 287.826	Negative charged surface: 150.784	Volume: 208
Hydrophobic surface: 365.963	Hydrophilic surface: 72.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.