MMsINC Database Search


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MMsINC code: MMs00534669

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3214 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.91924	SlogP: 0.43212	Reactive groups: 0

Topological Properties
Globularity: 0.0151872	Sterimol/B1: 1.969	Sterimol/B2: 2.5781	Sterimol/B3: 2.89798
Sterimol/B4: 6.81461	Sterimol/L: 16.7425

Surface and Volume Properties
Accessible surface: 483.486	Positive charged surface: 323.896	Negative charged surface: 159.589	Volume: 231
Hydrophobic surface: 343.86	Hydrophilic surface: 139.626

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.