MMsINC Database Search


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MMsINC code: MMs00239011

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)N(C)C)C(OCC)=O

InChI:

InChI=1/C13H16N2O4/c1-4-18-13(17)10-7-11-9(5-6-19-11)15(10)8-12(16)14(2)3/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.756 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.06468	SlogP: 1.7656	Reactive groups: 0

Topological Properties
Globularity: 0.126515	Sterimol/B1: 2.87851	Sterimol/B2: 3.55051	Sterimol/B3: 4.19239
Sterimol/B4: 7.07968	Sterimol/L: 13.2723

Surface and Volume Properties
Accessible surface: 478.585	Positive charged surface: 323.431	Negative charged surface: 155.154	Volume: 252
Hydrophobic surface: 383.726	Hydrophilic surface: 94.859

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.