MMsINC Database Search


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MMsINC code: MMs03281942

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

OC(=O)\C=C(/C(C)C)\c1ccccc1

InChI:

InChI=1/C12H14O2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0036 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.22094	SlogP: 2.8106	Reactive groups: 0

Topological Properties
Globularity: 0.315586	Sterimol/B1: 2.46149	Sterimol/B2: 2.93721	Sterimol/B3: 4.73117
Sterimol/B4: 6.86832	Sterimol/L: 9.95674

Surface and Volume Properties
Accessible surface: 398.177	Positive charged surface: 249.822	Negative charged surface: 148.355	Volume: 198.5
Hydrophobic surface: 281.467	Hydrophilic surface: 116.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.