MMsINC Database Search


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MMsINC code: MMs02660165

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1cc(ccc1N)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5137 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.19229	SlogP: 1.8442	Reactive groups: 0

Topological Properties
Globularity: 0.0174923	Sterimol/B1: 2.37658	Sterimol/B2: 2.37758	Sterimol/B3: 2.57217
Sterimol/B4: 6.85462	Sterimol/L: 14.3605

Surface and Volume Properties
Accessible surface: 453.366	Positive charged surface: 323.223	Negative charged surface: 130.143	Volume: 208.75
Hydrophobic surface: 308.838	Hydrophilic surface: 144.528

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.