MMsINC Database Search


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MMsINC code: MMs02248719

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(C(=O)c1ccccc1)(C)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8731 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.75974	SlogP: 2.211	Reactive groups: 0

Topological Properties
Globularity: 0.141034	Sterimol/B1: 2.16063	Sterimol/B2: 2.56302	Sterimol/B3: 4.21938
Sterimol/B4: 6.84214	Sterimol/L: 11.3552

Surface and Volume Properties
Accessible surface: 413.758	Positive charged surface: 238.593	Negative charged surface: 175.165	Volume: 208.25
Hydrophobic surface: 327.144	Hydrophilic surface: 86.614

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.