MMsINC Database Search


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MMsINC code: MMs02312746

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(C(=O)C(C)C)C\C=C\c1ccccc1

InChI:

InChI=1/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0939 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.68333	SlogP: 2.899	Reactive groups: 0

Topological Properties
Globularity: 0.0511798	Sterimol/B1: 2.99826	Sterimol/B2: 3.30484	Sterimol/B3: 3.70098
Sterimol/B4: 4.05681	Sterimol/L: 15.6971

Surface and Volume Properties
Accessible surface: 467.349	Positive charged surface: 289.316	Negative charged surface: 178.033	Volume: 220.125
Hydrophobic surface: 377.78	Hydrophilic surface: 89.569

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.