MMsINC Database Search


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MMsINC code: MMs01532978

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1CC1COc1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C14H20O2/c1-10-7-11(14(2,3)4)5-6-13(10)16-9-12-8-15-12/h5-7,12H,8-9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7668 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.90679	SlogP: 3.07012	Reactive groups: 1

Topological Properties
Globularity: 0.0599427	Sterimol/B1: 2.11657	Sterimol/B2: 3.60362	Sterimol/B3: 3.64488
Sterimol/B4: 6.76396	Sterimol/L: 14.5624

Surface and Volume Properties
Accessible surface: 473.686	Positive charged surface: 297.867	Negative charged surface: 175.818	Volume: 240.875
Hydrophobic surface: 391.484	Hydrophilic surface: 82.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.