MMsINC Database Search


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MMsINC code: MMs02201781

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

O(CCCC)c1ccccc1OCCCC

InChI:

InChI=1/C14H22O2/c1-3-5-11-15-13-9-7-8-10-14(13)16-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8997 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -3.57404	SlogP: 4.0444	Reactive groups: 0

Topological Properties
Globularity: 0.0228992	Sterimol/B1: 2.02026	Sterimol/B2: 2.37914	Sterimol/B3: 2.38105
Sterimol/B4: 8.66299	Sterimol/L: 16.1565

Surface and Volume Properties
Accessible surface: 523.666	Positive charged surface: 384.892	Negative charged surface: 138.773	Volume: 251.375
Hydrophobic surface: 468.313	Hydrophilic surface: 55.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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.