MMsINC Database Search


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MMsINC code: MMs02324839

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCC)c1ccccc1OCCC

InChI:

InChI=1/C12H18O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9139 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.5436	SlogP: 3.2642	Reactive groups: 0

Topological Properties
Globularity: 0.0267029	Sterimol/B1: 2.3775	Sterimol/B2: 2.3827	Sterimol/B3: 2.49212
Sterimol/B4: 7.24967	Sterimol/L: 13.7752

Surface and Volume Properties
Accessible surface: 463.433	Positive charged surface: 326.664	Negative charged surface: 136.768	Volume: 214.625
Hydrophobic surface: 406.744	Hydrophilic surface: 56.689

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.