MMsINC Database Search


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MMsINC code: MMs00135351

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(CC)c1cc(cc(CC=C)c1O)C=O

InChI:

InChI=1/C12H14O3/c1-3-5-10-6-9(8-13)7-11(12(10)14)15-4-2/h3,6-8,14H,1,4-5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4151 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.56479	SlogP: 2.33187	Reactive groups: 1

Topological Properties
Globularity: 0.0561734	Sterimol/B1: 2.71692	Sterimol/B2: 3.067	Sterimol/B3: 3.1674
Sterimol/B4: 6.91881	Sterimol/L: 13.5248

Surface and Volume Properties
Accessible surface: 441.997	Positive charged surface: 293.089	Negative charged surface: 148.908	Volume: 209.75
Hydrophobic surface: 266.237	Hydrophilic surface: 175.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.