MMsINC Database Search


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MMsINC code: MMs03278696

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(O)(CC)C)C(C)(C)C

InChI:

InChI=1/C18H30O2/c1-9-18(8,20)12-10-13(16(2,3)4)15(19)14(11-12)17(5,6)7/h10-11,19-20H,9H2,1-8H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.115 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -5.0624	SlogP: 4.9162	Reactive groups: 0

Topological Properties
Globularity: 0.170636	Sterimol/B1: 3.11232	Sterimol/B2: 4.21821	Sterimol/B3: 4.7656
Sterimol/B4: 6.75462	Sterimol/L: 12.7048

Surface and Volume Properties
Accessible surface: 526.065	Positive charged surface: 363.455	Negative charged surface: 162.61	Volume: 309.375
Hydrophobic surface: 345.75	Hydrophilic surface: 180.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.