MMsINC Database Search


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MMsINC code: MMs03503599

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

O1CC(O)COC12CC(CCC2C(C)C)C

InChI:

InChI=1/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3/t10-,11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.284 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -3.09665	SlogP: 2.1826	Reactive groups: 0

Topological Properties
Globularity: 0.210769	Sterimol/B1: 2.37941	Sterimol/B2: 2.85217	Sterimol/B3: 4.27679
Sterimol/B4: 7.97264	Sterimol/L: 10.993

Surface and Volume Properties
Accessible surface: 435.147	Positive charged surface: 344.422	Negative charged surface: 90.7249	Volume: 237.875
Hydrophobic surface: 326.097	Hydrophilic surface: 109.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.