MMsINC Database Search


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MMsINC code: MMs02124442

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCCCCC)c1cc(O)ccc1

InChI:

InChI=1/C12H18O2/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10,13H,2-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9607 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -3.14795	SlogP: 3.3513	Reactive groups: 0

Topological Properties
Globularity: 0.0192038	Sterimol/B1: 2.42516	Sterimol/B2: 2.48173	Sterimol/B3: 3.51783
Sterimol/B4: 4.33568	Sterimol/L: 16.1896

Surface and Volume Properties
Accessible surface: 458.729	Positive charged surface: 321.889	Negative charged surface: 136.84	Volume: 213.5
Hydrophobic surface: 378.07	Hydrophilic surface: 80.659

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.