MMsINC Database Search


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MMsINC code: MMs00482233

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)Cc1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3354 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.60689	SlogP: 0.14567	Reactive groups: 0

Topological Properties
Globularity: 0.156456	Sterimol/B1: 2.3799	Sterimol/B2: 3.05774	Sterimol/B3: 3.70897
Sterimol/B4: 8.44765	Sterimol/L: 11.4932

Surface and Volume Properties
Accessible surface: 451.111	Positive charged surface: 280.195	Negative charged surface: 170.916	Volume: 228.875
Hydrophobic surface: 258.426	Hydrophilic surface: 192.685

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.