MMsINC Database Search


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MMsINC code: MMs00019554

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2c(C=C(C(=O)CCC)C1=O)cccc2

InChI:

InChI=1/C13H12O3/c1-2-5-11(14)10-8-9-6-3-4-7-12(9)16-13(10)15/h3-4,6-8H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3661 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.83629	SlogP: 2.3582	Reactive groups: 1

Topological Properties
Globularity: 0.0153249	Sterimol/B1: 2.41969	Sterimol/B2: 2.49102	Sterimol/B3: 3.60756
Sterimol/B4: 4.27118	Sterimol/L: 14.8246

Surface and Volume Properties
Accessible surface: 424.616	Positive charged surface: 250.625	Negative charged surface: 173.991	Volume: 209.875
Hydrophobic surface: 320.656	Hydrophilic surface: 103.96

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.