MMsINC Database Search


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MMsINC code: MMs02864603

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC(O)c1ccccc1)CCOCC

InChI:

InChI=1/C12H18O3/c1-2-14-8-9-15-10-12(13)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0983 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.76839	SlogP: 1.8686	Reactive groups: 0

Topological Properties
Globularity: 0.0506535	Sterimol/B1: 2.47899	Sterimol/B2: 3.51078	Sterimol/B3: 3.58813
Sterimol/B4: 5.39959	Sterimol/L: 15.766

Surface and Volume Properties
Accessible surface: 482.51	Positive charged surface: 346.064	Negative charged surface: 136.446	Volume: 222.375
Hydrophobic surface: 409.572	Hydrophilic surface: 72.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.