MMsINC Database Search


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MMsINC code: MMs02808393

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(C(C(OCC)=O)(C)C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C21H26O3/c1-6-23-19(22)21(4,5)24-18-14-12-17(13-15-18)20(2,3)16-10-8-7-9-11-16/h7-15H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.82 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.97188	SlogP: 4.733	Reactive groups: 0

Topological Properties
Globularity: 0.0938847	Sterimol/B1: 2.52183	Sterimol/B2: 3.21925	Sterimol/B3: 4.5188
Sterimol/B4: 7.10928	Sterimol/L: 16.9549

Surface and Volume Properties
Accessible surface: 603.964	Positive charged surface: 386.957	Negative charged surface: 217.008	Volume: 339
Hydrophobic surface: 490.385	Hydrophilic surface: 113.579

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.