MMsINC Database Search


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MMsINC code: MMs00058909

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O1C(OCC1C(O)Cc1ccccc1)(C)C

InChI:

InChI=1/C13H18O3/c1-13(2)15-9-12(16-13)11(14)8-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0187 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.36187	SlogP: 1.74147	Reactive groups: 0

Topological Properties
Globularity: 0.0883604	Sterimol/B1: 2.40619	Sterimol/B2: 3.57561	Sterimol/B3: 3.82896
Sterimol/B4: 5.15886	Sterimol/L: 14.2016

Surface and Volume Properties
Accessible surface: 451.72	Positive charged surface: 297.733	Negative charged surface: 153.987	Volume: 228.625
Hydrophobic surface: 373.088	Hydrophilic surface: 78.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.