MMsINC Database Search


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MMsINC code: MMs03137320

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

OC(=O)\C=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8625 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.36446	SlogP: 2.9078	Reactive groups: 0

Topological Properties
Globularity: 0.103569	Sterimol/B1: 2.49541	Sterimol/B2: 3.4598	Sterimol/B3: 4.09899
Sterimol/B4: 4.43567	Sterimol/L: 12.4028

Surface and Volume Properties
Accessible surface: 408.963	Positive charged surface: 256.526	Negative charged surface: 152.437	Volume: 198.25
Hydrophobic surface: 286.68	Hydrophilic surface: 122.283

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.