MMsINC Database Search


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MMsINC code: MMs02600056

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(CCCC(OCc1ccc(cc1)C(C)(C)C)=O)c1ccccc1

InChI:

InChI=1/C21H26O3/c1-21(2,3)18-13-11-17(12-14-18)16-24-20(22)10-7-15-23-19-8-5-4-6-9-19/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2792 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.7146	SlogP: 5.1529	Reactive groups: 1

Topological Properties
Globularity: 0.0289065	Sterimol/B1: 2.89603	Sterimol/B2: 4.07028	Sterimol/B3: 4.33978
Sterimol/B4: 4.83507	Sterimol/L: 21.8023

Surface and Volume Properties
Accessible surface: 657.698	Positive charged surface: 420.055	Negative charged surface: 237.642	Volume: 343.375
Hydrophobic surface: 555.804	Hydrophilic surface: 101.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.