MMsINC Database Search


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MMsINC code: MMs02183831

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1ccccc1\C=C\C(OC(C)C)=O

InChI:

InChI=1/C12H14O3/c1-9(2)15-12(14)8-7-10-5-3-4-6-11(10)13/h3-9,13H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6215 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.5649	SlogP: 2.357	Reactive groups: 0

Topological Properties
Globularity: 0.0369147	Sterimol/B1: 2.45604	Sterimol/B2: 3.2853	Sterimol/B3: 4.08437
Sterimol/B4: 5.1229	Sterimol/L: 14.6092

Surface and Volume Properties
Accessible surface: 452.079	Positive charged surface: 265.741	Negative charged surface: 186.338	Volume: 206.5
Hydrophobic surface: 327.997	Hydrophilic surface: 124.082

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.