MMsINC Database Search


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MMsINC code: MMs00020850

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C(=O)C)c1ccccc1OC

InChI:

InChI=1/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7713 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.78878	SlogP: 1.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0543102	Sterimol/B1: 2.56568	Sterimol/B2: 3.12833	Sterimol/B3: 4.83013
Sterimol/B4: 5.13456	Sterimol/L: 10.7038

Surface and Volume Properties
Accessible surface: 368.542	Positive charged surface: 239.714	Negative charged surface: 128.828	Volume: 161.25
Hydrophobic surface: 322.728	Hydrophilic surface: 45.814

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

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.