MMsINC Database Search


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MMsINC code: MMs02379663

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1COCC(C)(C)C1c1ccccc1

InChI:

InChI=1/C12H16O2/c1-12(2)8-13-9-14-11(12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5382 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.10337	SlogP: 2.8537	Reactive groups: 0

Topological Properties
Globularity: 0.258014	Sterimol/B1: 1.98525	Sterimol/B2: 3.53999	Sterimol/B3: 4.02521
Sterimol/B4: 6.08125	Sterimol/L: 11.1101

Surface and Volume Properties
Accessible surface: 388.189	Positive charged surface: 265.524	Negative charged surface: 122.665	Volume: 202
Hydrophobic surface: 314.616	Hydrophilic surface: 73.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.