MMsINC Database Search


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MMsINC code: MMs00109347

Type: Tautomer
Formula: C₁₅H₁₆O₃

SMILES:

O=C1CC(CC(=O)C1=C(O)CC)c1ccccc1

InChI:

InChI=1/C15H16O3/c1-2-12(16)15-13(17)8-11(9-14(15)18)10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3/b15-12-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5287 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.26847	SlogP: 2.9243	Reactive groups: 1

Topological Properties
Globularity: 0.107657	Sterimol/B1: 2.208	Sterimol/B2: 3.02773	Sterimol/B3: 4.25677
Sterimol/B4: 6.20902	Sterimol/L: 14.0494

Surface and Volume Properties
Accessible surface: 461.959	Positive charged surface: 262.099	Negative charged surface: 199.86	Volume: 242
Hydrophobic surface: 341.933	Hydrophilic surface: 120.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00109342
ASINEX-ZINC00287382