MMsINC Database Search


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MMsINC code: MMs02546609

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C(=O)c1cc(cc(c1)C)C)CC

InChI:

InChI=1/C12H14O3/c1-4-15-12(14)11(13)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6806 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -3.37301	SlogP: 2.04924	Reactive groups: 0

Topological Properties
Globularity: 0.018359	Sterimol/B1: 2.39931	Sterimol/B2: 2.52666	Sterimol/B3: 3.84978
Sterimol/B4: 5.21239	Sterimol/L: 14.4069

Surface and Volume Properties
Accessible surface: 444.894	Positive charged surface: 276.402	Negative charged surface: 168.492	Volume: 208
Hydrophobic surface: 346.527	Hydrophilic surface: 98.367

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.