MMsINC Database Search


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MMsINC code: MMs02326176

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1C(C1C(OCC=C)=O)c1ccccc1

InChI:

InChI=1/C12H12O3/c1-2-8-14-12(13)11-10(15-11)9-6-4-3-5-7-9/h2-7,10-11H,1,8H2/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.51 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.55432	SlogP: 1.9512	Reactive groups: 1

Topological Properties
Globularity: 0.214616	Sterimol/B1: 3.566	Sterimol/B2: 3.8425	Sterimol/B3: 4.23621
Sterimol/B4: 5.57539	Sterimol/L: 10.7813

Surface and Volume Properties
Accessible surface: 415.139	Positive charged surface: 247.285	Negative charged surface: 167.853	Volume: 203.5
Hydrophobic surface: 299.998	Hydrophilic surface: 115.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.