MMsINC Database Search


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MMsINC code: MMs02240607

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(CC(OC(=O)Cc1ccccc1)C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C21H26O3/c1-4-16(2)19-10-12-20(13-11-19)23-15-17(3)24-21(22)14-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8802 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.01959	SlogP: 4.75327	Reactive groups: 1

Topological Properties
Globularity: 0.0394788	Sterimol/B1: 3.00657	Sterimol/B2: 4.10935	Sterimol/B3: 4.27912
Sterimol/B4: 4.70545	Sterimol/L: 21.2865

Surface and Volume Properties
Accessible surface: 656.604	Positive charged surface: 432.145	Negative charged surface: 224.459	Volume: 346.375
Hydrophobic surface: 566.634	Hydrophilic surface: 89.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.