MMsINC Database Search


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MMsINC code: MMs00482443

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)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)=57.47 kcal/mol

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

Topological Properties
Globularity: 0.0722876	Sterimol/B1: 2.04908	Sterimol/B2: 3.51253	Sterimol/B3: 4.7221
Sterimol/B4: 4.86687	Sterimol/L: 14.9327

Surface and Volume Properties
Accessible surface: 471.481	Positive charged surface: 288.666	Negative charged surface: 182.815	Volume: 229.875
Hydrophobic surface: 278.658	Hydrophilic surface: 192.823

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.