MMsINC Database Search


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MMsINC code: MMs02291210

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0238 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.55883	SlogP: 2.5273	Reactive groups: 0

Topological Properties
Globularity: 0.140273	Sterimol/B1: 2.81581	Sterimol/B2: 3.75402	Sterimol/B3: 4.18929
Sterimol/B4: 4.56259	Sterimol/L: 13.275

Surface and Volume Properties
Accessible surface: 424.547	Positive charged surface: 273.234	Negative charged surface: 151.313	Volume: 205.875
Hydrophobic surface: 347.848	Hydrophilic surface: 76.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.