MMsINC Database Search


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MMsINC code: MMs02292129

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(OC)C)C(C)(C)C

InChI:

InChI=1/C17H28O2/c1-11(19-8)12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-11,18H,1-8H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9806 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -4.8786	SlogP: 4.7901	Reactive groups: 0

Topological Properties
Globularity: 0.198719	Sterimol/B1: 2.03994	Sterimol/B2: 4.18945	Sterimol/B3: 5.35883
Sterimol/B4: 7.30482	Sterimol/L: 12.3396

Surface and Volume Properties
Accessible surface: 525.891	Positive charged surface: 387.522	Negative charged surface: 138.369	Volume: 297.125
Hydrophobic surface: 393.114	Hydrophilic surface: 132.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.