MMsINC Database Search


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MMsINC code: MMs02678153

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-4-13(16-14(15)5-2)11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5492 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.76796	SlogP: 3.5219	Reactive groups: 1

Topological Properties
Globularity: 0.246661	Sterimol/B1: 2.13698	Sterimol/B2: 2.41506	Sterimol/B3: 6.15344
Sterimol/B4: 6.7542	Sterimol/L: 13.0341

Surface and Volume Properties
Accessible surface: 462.104	Positive charged surface: 308.962	Negative charged surface: 153.142	Volume: 238.375
Hydrophobic surface: 385.716	Hydrophilic surface: 76.388

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