MMsINC Database Search


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MMsINC code: MMs03422908

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC)c1ccc(OC(C)C)cc1OC

InChI:

InChI=1/C12H18O3/c1-5-14-11-7-6-10(15-9(2)3)8-12(11)13-4/h6-9H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0363 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.51765	SlogP: 2.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0538037	Sterimol/B1: 2.51024	Sterimol/B2: 3.16833	Sterimol/B3: 3.36904
Sterimol/B4: 7.41895	Sterimol/L: 13.6804

Surface and Volume Properties
Accessible surface: 465.566	Positive charged surface: 349.514	Negative charged surface: 116.052	Volume: 220.75
Hydrophobic surface: 381.693	Hydrophilic surface: 83.873

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.