MMsINC Database Search


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MMsINC code: MMs02250046

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

OC(C(=O)CO)(C)c1ccccc1

InChI:

InChI=1/C10H12O3/c1-10(13,9(12)7-11)8-5-3-2-4-6-8/h2-6,11,13H,7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6825 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.61192	SlogP: 0.767	Reactive groups: 1

Topological Properties
Globularity: 0.202361	Sterimol/B1: 2.36594	Sterimol/B2: 2.38634	Sterimol/B3: 4.90561
Sterimol/B4: 5.10946	Sterimol/L: 11.7478

Surface and Volume Properties
Accessible surface: 371.993	Positive charged surface: 221.692	Negative charged surface: 150.301	Volume: 176.75
Hydrophobic surface: 248.772	Hydrophilic surface: 123.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.