MMsINC Database Search


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MMsINC code: MMs00505244

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1C(C(O)(C2(CCCCC2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22O3/c22-19-20(14-8-3-9-15-20)21(23,17-12-6-2-7-13-17)18(24-19)16-10-4-1-5-11-16/h1-2,4-7,10-13,18,23H,3,8-9,14-15H2/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.911 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.20989	SlogP: 4.5298	Reactive groups: 0

Topological Properties
Globularity: 0.179132	Sterimol/B1: 3.52938	Sterimol/B2: 3.65228	Sterimol/B3: 4.29832
Sterimol/B4: 7.98778	Sterimol/L: 13.7816

Surface and Volume Properties
Accessible surface: 527.012	Positive charged surface: 321.541	Negative charged surface: 205.471	Volume: 316.875
Hydrophobic surface: 471.31	Hydrophilic surface: 55.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.