MMsINC Database Search


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MMsINC code: MMs00198479

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1C)C

InChI:

InChI=1/C11H14N2O2/c1-7-4-5-10(12-8(2)14)6-11(7)13-9(3)15/h4-6H,1-3H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2764 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.96425	SlogP: 1.91182	Reactive groups: 0

Topological Properties
Globularity: 0.0289612	Sterimol/B1: 2.38508	Sterimol/B2: 2.49465	Sterimol/B3: 2.49534
Sterimol/B4: 7.15189	Sterimol/L: 13.1091

Surface and Volume Properties
Accessible surface: 431.851	Positive charged surface: 269.307	Negative charged surface: 162.543	Volume: 204
Hydrophobic surface: 337.984	Hydrophilic surface: 93.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.