MMsINC Database Search


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MMsINC code: MMs00731734

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CCCC)c1ccc(cc1OC)CO

InChI:

InChI=1/C12H18O3/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3107 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.30086	SlogP: 2.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0270631	Sterimol/B1: 2.50481	Sterimol/B2: 2.81392	Sterimol/B3: 4.33751
Sterimol/B4: 5.65609	Sterimol/L: 15.13

Surface and Volume Properties
Accessible surface: 472.768	Positive charged surface: 363.876	Negative charged surface: 108.892	Volume: 221.875
Hydrophobic surface: 372.463	Hydrophilic surface: 100.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.