MMsINC Database Search


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MMsINC code: MMs02856260

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1C(OCC1CO)(C)c1ccc(OC)cc1

InChI:

InChI=1/C12H16O4/c1-12(15-8-11(7-13)16-12)9-3-5-10(14-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7372 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.02357	SlogP: 1.5871	Reactive groups: 0

Topological Properties
Globularity: 0.100129	Sterimol/B1: 2.28667	Sterimol/B2: 2.49843	Sterimol/B3: 5.10808
Sterimol/B4: 5.93489	Sterimol/L: 13.8512

Surface and Volume Properties
Accessible surface: 448.351	Positive charged surface: 335.4	Negative charged surface: 112.951	Volume: 218.5
Hydrophobic surface: 355.433	Hydrophilic surface: 92.918

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.