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MMsINC code: MMs02465347

Type: Tautomer
Formula: C₁₂H₁₄O₂

SMILES:

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

InChI:

InChI=1/C12H14O2/c1-3-11(9(2)13)12(14)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.08 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.62741	SlogP: 2.4845	Reactive groups: 0

Topological Properties
Globularity: 0.122134	Sterimol/B1: 2.27048	Sterimol/B2: 2.73205	Sterimol/B3: 4.20283
Sterimol/B4: 5.57991	Sterimol/L: 12.0596

Surface and Volume Properties
Accessible surface: 400.811	Positive charged surface: 221.271	Negative charged surface: 179.54	Volume: 198.875
Hydrophobic surface: 323.492	Hydrophilic surface: 77.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02465346
NCID-ZINC05479735