MMsINC Database Search


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MMsINC code: MMs02658369

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1CC(O)(CC1=O)c1ccccc1

InChI:

InChI=1/C10H10O3/c11-9-6-10(12,7-13-9)8-4-2-1-3-5-8/h1-5,12H,6-7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2898 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.59483	SlogP: 1.1326	Reactive groups: 0

Topological Properties
Globularity: 0.161494	Sterimol/B1: 3.34542	Sterimol/B2: 3.4808	Sterimol/B3: 3.57122
Sterimol/B4: 4.328	Sterimol/L: 11.2837

Surface and Volume Properties
Accessible surface: 353.596	Positive charged surface: 198.191	Negative charged surface: 155.405	Volume: 167.875
Hydrophobic surface: 248.1	Hydrophilic surface: 105.496

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

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.