MMsINC Database Search


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MMsINC code: MMs02255546

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)c1ccccc1)CC(CCC)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6202 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.72957	SlogP: 3.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0498104	Sterimol/B1: 3.6244	Sterimol/B2: 3.62478	Sterimol/B3: 3.72767
Sterimol/B4: 4.36061	Sterimol/L: 15.948

Surface and Volume Properties
Accessible surface: 475.036	Positive charged surface: 298.951	Negative charged surface: 176.084	Volume: 241
Hydrophobic surface: 381.709	Hydrophilic surface: 93.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.