MMsINC Database Search


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MMsINC code: MMs02867941

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1cc(C(C)(C)C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.655 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.8627	SlogP: 5.2064	Reactive groups: 0

Topological Properties
Globularity: 0.0548871	Sterimol/B1: 2.70868	Sterimol/B2: 3.26147	Sterimol/B3: 4.75214
Sterimol/B4: 6.35657	Sterimol/L: 17.5177

Surface and Volume Properties
Accessible surface: 611.999	Positive charged surface: 383.109	Negative charged surface: 228.89	Volume: 339.5
Hydrophobic surface: 446.982	Hydrophilic surface: 165.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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.