MMsINC Database Search


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MMsINC code: MMs02274272

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C(OCC1COC(=O)C)(C)c1ccccc1

InChI:

InChI=1/C13H16O4/c1-10(14)15-8-12-9-16-13(2,17-12)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6607 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.59126	SlogP: 2.1493	Reactive groups: 0

Topological Properties
Globularity: 0.125813	Sterimol/B1: 3.40932	Sterimol/B2: 3.65073	Sterimol/B3: 3.96534
Sterimol/B4: 6.01335	Sterimol/L: 14.423

Surface and Volume Properties
Accessible surface: 481.464	Positive charged surface: 314.356	Negative charged surface: 167.108	Volume: 230.25
Hydrophobic surface: 407.522	Hydrophilic surface: 73.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.