MMsINC Database Search


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MMsINC code: MMs03000274

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-4-13(11(3)16-14(15)5-2)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)=40.4641 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.08141	SlogP: 3.5219	Reactive groups: 1

Topological Properties
Globularity: 0.159505	Sterimol/B1: 3.67677	Sterimol/B2: 3.73526	Sterimol/B3: 3.78039
Sterimol/B4: 7.07613	Sterimol/L: 12.915

Surface and Volume Properties
Accessible surface: 470.418	Positive charged surface: 313.183	Negative charged surface: 157.235	Volume: 241.25
Hydrophobic surface: 385.355	Hydrophilic surface: 85.063

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.