MMsINC Database Search


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MMsINC code: MMs02312904

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1CC(COC1(C)c1ccc(OC)cc1)(C)C

InChI:

InChI=1/C14H20O3/c1-13(2)9-16-14(3,17-10-13)11-5-7-12(15-4)8-6-11/h5-8H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9434 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.83142	SlogP: 3.2524	Reactive groups: 0

Topological Properties
Globularity: 0.113694	Sterimol/B1: 3.51786	Sterimol/B2: 3.82743	Sterimol/B3: 3.85579
Sterimol/B4: 4.19204	Sterimol/L: 14.9673

Surface and Volume Properties
Accessible surface: 466.601	Positive charged surface: 342.29	Negative charged surface: 124.311	Volume: 242.25
Hydrophobic surface: 398.378	Hydrophilic surface: 68.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.