MMsINC Database Search


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MMsINC code: MMs03418501

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)=81.9993 kcal/mol

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

Topological Properties
Globularity: 0.125988	Sterimol/B1: 2.49995	Sterimol/B2: 2.74461	Sterimol/B3: 4.18822
Sterimol/B4: 5.54303	Sterimol/L: 11.951

Surface and Volume Properties
Accessible surface: 420.058	Positive charged surface: 264.552	Negative charged surface: 155.506	Volume: 216.125
Hydrophobic surface: 314.848	Hydrophilic surface: 105.21

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.