MMsINC Database Search


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MMsINC code: MMs00845465

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C11H15NO3/c1-3-14-10-7-5-9(6-8-10)12-11(13)15-4-2/h5-8H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7455 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.36859	SlogP: 2.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0179534	Sterimol/B1: 2.69763	Sterimol/B2: 2.78296	Sterimol/B3: 3.4107
Sterimol/B4: 4.33647	Sterimol/L: 16.7932

Surface and Volume Properties
Accessible surface: 458.682	Positive charged surface: 320.372	Negative charged surface: 138.31	Volume: 209.75
Hydrophobic surface: 344.574	Hydrophilic surface: 114.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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.