MMsINC Database Search


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MMsINC code: MMs02271792

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

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

InChI:

InChI=1/C12H14O3/c1-3-15-12(13)9-8-10-6-4-5-7-11(10)14-2/h4-9H,3H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.877 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.65002	SlogP: 2.2715	Reactive groups: 0

Topological Properties
Globularity: 0.0115365	Sterimol/B1: 2.37781	Sterimol/B2: 2.37941	Sterimol/B3: 4.75083
Sterimol/B4: 5.1324	Sterimol/L: 14.4839

Surface and Volume Properties
Accessible surface: 451.218	Positive charged surface: 300.796	Negative charged surface: 150.422	Volume: 207.375
Hydrophobic surface: 381.569	Hydrophilic surface: 69.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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.