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MMsINC code: MMs01073604

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

OC(=O)CC(CC(=O)C)c1ccccc1

InChI:

InChI=1/C12H14O3/c1-9(13)7-11(8-12(14)15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3094 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.39286	SlogP: 2.224	Reactive groups: 1

Topological Properties
Globularity: 0.219366	Sterimol/B1: 2.24877	Sterimol/B2: 3.5961	Sterimol/B3: 3.92737
Sterimol/B4: 8.02348	Sterimol/L: 11.8165

Surface and Volume Properties
Accessible surface: 417.574	Positive charged surface: 254.568	Negative charged surface: 163.006	Volume: 206.375
Hydrophobic surface: 303.079	Hydrophilic surface: 114.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01073605
CHEMSTAR-ZINC00192690