MMsINC Database Search


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MMsINC code: MMs00005176

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1cc(ccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5134 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.49175	SlogP: 1.5163	Reactive groups: 1

Topological Properties
Globularity: 0.0281411	Sterimol/B1: 2.3727	Sterimol/B2: 2.37889	Sterimol/B3: 4.73656
Sterimol/B4: 5.73757	Sterimol/L: 10.4745

Surface and Volume Properties
Accessible surface: 366.794	Positive charged surface: 275.238	Negative charged surface: 91.556	Volume: 160.5
Hydrophobic surface: 286.272	Hydrophilic surface: 80.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.