MMsINC Database Search


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MMsINC code: MMs01978142

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

Oc1ccccc1\C=C\C(=O)C(C)(C)C

InChI:

InChI=1/C13H16O2/c1-13(2,3)12(15)9-8-10-6-4-5-7-11(10)14/h4-9,14H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1563 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.44633	SlogP: 3.0206	Reactive groups: 1

Topological Properties
Globularity: 0.0632672	Sterimol/B1: 3.28318	Sterimol/B2: 3.56038	Sterimol/B3: 3.68012
Sterimol/B4: 5.17882	Sterimol/L: 13.51

Surface and Volume Properties
Accessible surface: 438.457	Positive charged surface: 255.971	Negative charged surface: 182.486	Volume: 218.5
Hydrophobic surface: 314.38	Hydrophilic surface: 124.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.