MMsINC Database Search


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MMsINC code: MMs02178352

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C)c1ccc(cc1)C(C(=O)CCC)CC

InChI:

InChI=1/C14H20O2/c1-4-6-14(15)13(5-2)11-7-9-12(16-3)10-8-11/h7-10,13H,4-6H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0499 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.24298	SlogP: 3.558	Reactive groups: 1

Topological Properties
Globularity: 0.108512	Sterimol/B1: 2.48931	Sterimol/B2: 3.45388	Sterimol/B3: 3.95924
Sterimol/B4: 6.90459	Sterimol/L: 14.8643

Surface and Volume Properties
Accessible surface: 478.977	Positive charged surface: 349.216	Negative charged surface: 129.761	Volume: 241.5
Hydrophobic surface: 404.416	Hydrophilic surface: 74.561

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.