MMsINC Database Search


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MMsINC code: MMs00003901

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7866 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.81699	SlogP: 1.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0154922	Sterimol/B1: 2.37476	Sterimol/B2: 2.37652	Sterimol/B3: 2.53146
Sterimol/B4: 4.84206	Sterimol/L: 12.9079

Surface and Volume Properties
Accessible surface: 371.616	Positive charged surface: 269.585	Negative charged surface: 102.031	Volume: 162.125
Hydrophobic surface: 321.27	Hydrophilic surface: 50.346

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.