MMsINC Database Search


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MMsINC code: MMs03339460

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)NC(NC(=O)C)Cc1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-9(15)13-11(14-12(16)17-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,15)(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.4838 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.72996	SlogP: 1.04727	Reactive groups: 0

Topological Properties
Globularity: 0.119317	Sterimol/B1: 2.00701	Sterimol/B2: 2.94443	Sterimol/B3: 4.15935
Sterimol/B4: 7.58622	Sterimol/L: 14.4581

Surface and Volume Properties
Accessible surface: 473.019	Positive charged surface: 317.751	Negative charged surface: 155.268	Volume: 234.125
Hydrophobic surface: 376.531	Hydrophilic surface: 96.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.