MMsINC Database Search


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MMsINC code: MMs02327566

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1CCCOC1(C)c1ccc(OC)cc1

InChI:

InChI=1/C12H16O3/c1-12(14-8-3-9-15-12)10-4-6-11(13-2)7-5-10/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.989 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.42788	SlogP: 2.6163	Reactive groups: 0

Topological Properties
Globularity: 0.087485	Sterimol/B1: 2.03765	Sterimol/B2: 3.98264	Sterimol/B3: 4.04909
Sterimol/B4: 5.25845	Sterimol/L: 13.9916

Surface and Volume Properties
Accessible surface: 421.948	Positive charged surface: 322.319	Negative charged surface: 99.6286	Volume: 210.75
Hydrophobic surface: 388.272	Hydrophilic surface: 33.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.