MMsINC Database Search


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MMsINC code: MMs00836942

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1NCC(C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C13H15NO3/c1-2-17-13(16)11-10(8-14-12(11)15)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,14,15)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8896 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.10774	SlogP: 1.0793	Reactive groups: 0

Topological Properties
Globularity: 0.11677	Sterimol/B1: 2.56293	Sterimol/B2: 3.52205	Sterimol/B3: 4.69629
Sterimol/B4: 5.19535	Sterimol/L: 14.5526

Surface and Volume Properties
Accessible surface: 458.349	Positive charged surface: 298.063	Negative charged surface: 160.286	Volume: 226
Hydrophobic surface: 340.937	Hydrophilic surface: 117.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.