MMsINC Database Search


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MMsINC code: MMs00109342

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O=C1CC(CC(=O)C1C(=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/h3-7,11,15H,2,8-9H2,1H3/t11-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7698 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.16681	SlogP: 2.2975	Reactive groups: 1

Topological Properties
Globularity: 0.0950898	Sterimol/B1: 2.79975	Sterimol/B2: 3.86961	Sterimol/B3: 3.88661
Sterimol/B4: 5.77998	Sterimol/L: 14.0691

Surface and Volume Properties
Accessible surface: 463.136	Positive charged surface: 263.737	Negative charged surface: 199.399	Volume: 241.125
Hydrophobic surface: 347.583	Hydrophilic surface: 115.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00109347 ASINEX-ZINC00287382	MMs00109344 ASINEX-ZINC00287382	MMs00109346 ASINEX-ZINC00287382
MMs00109343 ASINEX-ZINC00287382	MMs00109345 ASINEX-ZINC00287382