MMsINC Database Search


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MMsINC code: MMs02368944

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C(OC(C)(C)C)=O)C(C)(C)C

InChI:

InChI=1/C16H22O4/c1-15(2,3)19-13(17)11-7-9-12(10-8-11)14(18)20-16(4,5)6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1253 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -4.1116	SlogP: 3.5972	Reactive groups: 0

Topological Properties
Globularity: 0.0453949	Sterimol/B1: 2.37497	Sterimol/B2: 3.97253	Sterimol/B3: 4.17818
Sterimol/B4: 4.87426	Sterimol/L: 16.2973

Surface and Volume Properties
Accessible surface: 551.004	Positive charged surface: 348.702	Negative charged surface: 202.302	Volume: 284
Hydrophobic surface: 405.795	Hydrophilic surface: 145.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.