MMsINC Database Search


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MMsINC code: MMs01075468

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)COC(=O)C)C(C)(C)C

InChI:

InChI=1/C17H26O3/c1-11(18)20-10-12-8-13(16(2,3)4)15(19)14(9-12)17(5,6)7/h8-9,19H,10H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5447 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.82428	SlogP: 4.3167	Reactive groups: 0

Topological Properties
Globularity: 0.157484	Sterimol/B1: 2.6743	Sterimol/B2: 4.40354	Sterimol/B3: 6.09767
Sterimol/B4: 6.09862	Sterimol/L: 13.0421

Surface and Volume Properties
Accessible surface: 545.558	Positive charged surface: 364.547	Negative charged surface: 181.01	Volume: 298.125
Hydrophobic surface: 381.101	Hydrophilic surface: 164.457

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.