MMsINC Database Search


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MMsINC code: MMs02546655

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)CC(=O)c1cc(ccc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8677 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.78101	SlogP: 2.13092	Reactive groups: 1

Topological Properties
Globularity: 0.0140117	Sterimol/B1: 2.37607	Sterimol/B2: 2.51014	Sterimol/B3: 3.91585
Sterimol/B4: 4.20217	Sterimol/L: 15.7083

Surface and Volume Properties
Accessible surface: 443.532	Positive charged surface: 280.034	Negative charged surface: 163.498	Volume: 209.25
Hydrophobic surface: 354.144	Hydrophilic surface: 89.388

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.