MMsINC Database Search


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MMsINC code: MMs02257900

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3651 kcal/mol

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

Topological Properties
Globularity: 0.06017	Sterimol/B1: 2.36999	Sterimol/B2: 3.40655	Sterimol/B3: 4.16497
Sterimol/B4: 4.74918	Sterimol/L: 14.6601

Surface and Volume Properties
Accessible surface: 471.108	Positive charged surface: 291.137	Negative charged surface: 179.972	Volume: 230.875
Hydrophobic surface: 280.243	Hydrophilic surface: 190.865

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.