MMsINC Database Search


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MMsINC code: MMs00119796

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(NC(=O)C)c(O)cc1

InChI:

InChI=1/C9H11NO3/c1-6(11)10-8-5-7(13-2)3-4-9(8)12/h3-5,12H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0069 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.28276	SlogP: 1.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0282048	Sterimol/B1: 2.36162	Sterimol/B2: 2.52573	Sterimol/B3: 2.74925
Sterimol/B4: 5.54773	Sterimol/L: 11.9235

Surface and Volume Properties
Accessible surface: 379.663	Positive charged surface: 262.522	Negative charged surface: 117.141	Volume: 171.25
Hydrophobic surface: 275.188	Hydrophilic surface: 104.475

Pharmacophoric Properties
Hydrogen bond donors: 2	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.