MMsINC Database Search


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MMsINC code: MMs02182628

Type: Neutral
Formula: C₁₃H₂₂O₃

SMILES:

OC(=O)C(C)(C)C1CCCCC1C(=O)CC

InChI:

InChI=1/C13H22O3/c1-4-11(14)9-7-5-6-8-10(9)13(2,3)12(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2856 kcal/mol

Physical Properties
Molecular Weight: 226.316 g/mol	logS: -2.1414	SlogP: 2.8827	Reactive groups: 1

Topological Properties
Globularity: 0.37572	Sterimol/B1: 2.50086	Sterimol/B2: 2.52816	Sterimol/B3: 4.78482
Sterimol/B4: 7.70223	Sterimol/L: 9.84392

Surface and Volume Properties
Accessible surface: 422.22	Positive charged surface: 297.571	Negative charged surface: 124.649	Volume: 231.25
Hydrophobic surface: 295.348	Hydrophilic surface: 126.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02182629
MDPI-ZINC03850146