MMsINC Database Search


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MMsINC code: MMs03175475

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-9(2)11(12(13)14-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.803 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.06029	SlogP: 2.5992	Reactive groups: 0

Topological Properties
Globularity: 0.178899	Sterimol/B1: 3.10719	Sterimol/B2: 3.49845	Sterimol/B3: 3.91122
Sterimol/B4: 6.07379	Sterimol/L: 12.131

Surface and Volume Properties
Accessible surface: 414.156	Positive charged surface: 285.223	Negative charged surface: 128.934	Volume: 204.25
Hydrophobic surface: 350.54	Hydrophilic surface: 63.616

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

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.