MMsINC Database Search


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MMsINC code: MMs02860937

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-3-5-11-13(14(15)16-4-2)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3547 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.90272	SlogP: 3.5235	Reactive groups: 0

Topological Properties
Globularity: 0.132772	Sterimol/B1: 2.37194	Sterimol/B2: 3.77259	Sterimol/B3: 3.81307
Sterimol/B4: 8.94132	Sterimol/L: 13.0236

Surface and Volume Properties
Accessible surface: 490.646	Positive charged surface: 342.536	Negative charged surface: 148.11	Volume: 241.75
Hydrophobic surface: 416.195	Hydrophilic surface: 74.451

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