MMsINC Database Search


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MMsINC code: MMs02326331

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(CCO)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0052 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.1807	SlogP: 3.1054	Reactive groups: 0

Topological Properties
Globularity: 0.0712192	Sterimol/B1: 2.4205	Sterimol/B2: 3.49128	Sterimol/B3: 3.85757
Sterimol/B4: 5.13379	Sterimol/L: 15.609

Surface and Volume Properties
Accessible surface: 468.09	Positive charged surface: 354.588	Negative charged surface: 113.502	Volume: 235.25
Hydrophobic surface: 410.351	Hydrophilic surface: 57.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.