MMsINC Database Search


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MMsINC code: MMs02638320

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(N(C)C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C13H18N2O3/c1-9-6-4-5-7-10(9)14-12(16)8-11(13(17)18)15(2)3/h4-7,11H,8H2,1-3H3,(H,14,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7317 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.52309	SlogP: 1.33842	Reactive groups: 0

Topological Properties
Globularity: 0.0633309	Sterimol/B1: 2.15432	Sterimol/B2: 3.30926	Sterimol/B3: 3.31404
Sterimol/B4: 6.80663	Sterimol/L: 13.5669

Surface and Volume Properties
Accessible surface: 481.353	Positive charged surface: 341.523	Negative charged surface: 139.829	Volume: 245.25
Hydrophobic surface: 379.237	Hydrophilic surface: 102.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.