MMsINC Database Search


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MMsINC code: MMs02251909

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(CC)c1ccccc1C(OCC=C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.458 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.64043	SlogP: 2.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0249695	Sterimol/B1: 1.969	Sterimol/B2: 2.57772	Sterimol/B3: 2.63785
Sterimol/B4: 8.37573	Sterimol/L: 13.9542

Surface and Volume Properties
Accessible surface: 452.862	Positive charged surface: 289.983	Negative charged surface: 162.88	Volume: 212.75
Hydrophobic surface: 336.803	Hydrophilic surface: 116.059

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.