MMsINC Database Search


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MMsINC code: MMs02334022

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

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

InChI:

InChI=1/C15H18O3/c1-14(2,3)10-11-15(17,13(16)18-4)12-8-6-5-7-9-12/h5-9,17H,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2853 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.35878	SlogP: 2.40821	Reactive groups: 0

Topological Properties
Globularity: 0.233994	Sterimol/B1: 3.6107	Sterimol/B2: 4.60202	Sterimol/B3: 4.96035
Sterimol/B4: 5.41698	Sterimol/L: 12.3312

Surface and Volume Properties
Accessible surface: 508.53	Positive charged surface: 335.361	Negative charged surface: 173.17	Volume: 259.25
Hydrophobic surface: 387.777	Hydrophilic surface: 120.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.