MMsINC Database Search


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MMsINC code: MMs03506605

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC(OCCCO)C)c1ccccc1

InChI:

InChI=1/C12H18O3/c1-11(14-9-5-8-13)10-15-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0887 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.90434	SlogP: 1.8529	Reactive groups: 0

Topological Properties
Globularity: 0.0870689	Sterimol/B1: 2.38637	Sterimol/B2: 2.55441	Sterimol/B3: 4.76048
Sterimol/B4: 5.99396	Sterimol/L: 15.7604

Surface and Volume Properties
Accessible surface: 474.334	Positive charged surface: 336.371	Negative charged surface: 137.963	Volume: 220.5
Hydrophobic surface: 395.573	Hydrophilic surface: 78.761

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.