MMsINC Database Search


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MMsINC code: MMs02254707

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(Cc1ccccc1)C(=O)C(C)(C)C

InChI:

InChI=1/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3673 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.37928	SlogP: 3.0423	Reactive groups: 0

Topological Properties
Globularity: 0.118998	Sterimol/B1: 3.11481	Sterimol/B2: 3.62198	Sterimol/B3: 3.62632
Sterimol/B4: 3.84958	Sterimol/L: 13.3398

Surface and Volume Properties
Accessible surface: 431.456	Positive charged surface: 272.481	Negative charged surface: 158.976	Volume: 205.875
Hydrophobic surface: 347.846	Hydrophilic surface: 83.61

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.