MMsINC Database Search


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MMsINC code: MMs00494016

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1CC(COC1c1ccc(O)cc1)(C)C

InChI:

InChI=1/C12H16O3/c1-12(2)7-14-11(15-8-12)9-3-5-10(13)6-4-9/h3-6,11,13H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6333 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.91665	SlogP: 2.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0842902	Sterimol/B1: 3.23841	Sterimol/B2: 3.59941	Sterimol/B3: 3.90561
Sterimol/B4: 3.9319	Sterimol/L: 13.5047

Surface and Volume Properties
Accessible surface: 424.961	Positive charged surface: 294.017	Negative charged surface: 130.944	Volume: 208.25
Hydrophobic surface: 328.183	Hydrophilic surface: 96.778

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.