MMsINC Database Search


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MMsINC code: MMs00440529

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(C(C)C)CC(O)=O

InChI:

InChI=1/C15H22O3/c1-10(2)14(9-15(16)17)12-5-7-13(8-6-12)18-11(3)4/h5-8,10-11,14H,9H2,1-4H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2043 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.54813	SlogP: 3.6881	Reactive groups: 0

Topological Properties
Globularity: 0.095903	Sterimol/B1: 3.24512	Sterimol/B2: 3.68919	Sterimol/B3: 4.41466
Sterimol/B4: 6.93507	Sterimol/L: 14.0282

Surface and Volume Properties
Accessible surface: 502.829	Positive charged surface: 340.303	Negative charged surface: 162.526	Volume: 262.625
Hydrophobic surface: 331.611	Hydrophilic surface: 171.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00440530
ASINEX-ZINC05048159