MMsINC Database Search


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MMsINC code: MMs02240604

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(CC(OC(=O)Cc1ccccc1)C)c1ccccc1C(CC)C

InChI:

InChI=1/C21H26O3/c1-4-16(2)19-12-8-9-13-20(19)23-15-17(3)24-21(22)14-18-10-6-5-7-11-18/h5-13,16-17H,4,14-15H2,1-3H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2742 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.70614	SlogP: 4.75327	Reactive groups: 1

Topological Properties
Globularity: 0.0866059	Sterimol/B1: 2.13291	Sterimol/B2: 2.88211	Sterimol/B3: 5.29634
Sterimol/B4: 8.87863	Sterimol/L: 17.8243

Surface and Volume Properties
Accessible surface: 640.693	Positive charged surface: 414.634	Negative charged surface: 226.06	Volume: 346.375
Hydrophobic surface: 553.707	Hydrophilic surface: 86.986

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.