MMsINC Database Search


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MMsINC code: MMs02283490

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(CC(=O)C)c1ccccc1OCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.956 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.32058	SlogP: 2.2192	Reactive groups: 1

Topological Properties
Globularity: 0.0262772	Sterimol/B1: 2.51253	Sterimol/B2: 2.66481	Sterimol/B3: 3.19226
Sterimol/B4: 7.27266	Sterimol/L: 13.3198

Surface and Volume Properties
Accessible surface: 453.196	Positive charged surface: 269.573	Negative charged surface: 183.623	Volume: 211.625
Hydrophobic surface: 342.169	Hydrophilic surface: 111.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.