MMsINC Database Search


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MMsINC code: MMs02311671

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1C(OCCC1C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C12H16O4/c1-8-5-6-15-12(16-8)9-3-4-10(13)11(7-9)14-2/h3-4,7-8,12-13H,5-6H2,1-2H3/t8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4963 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.8907	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.091831	Sterimol/B1: 2.269	Sterimol/B2: 4.56626	Sterimol/B3: 4.59551
Sterimol/B4: 4.93146	Sterimol/L: 12.2284

Surface and Volume Properties
Accessible surface: 445.207	Positive charged surface: 335.754	Negative charged surface: 109.453	Volume: 215.5
Hydrophobic surface: 354.801	Hydrophilic surface: 90.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.