MMsINC Database Search


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MMsINC code: MMs00747797

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0066 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.23269	SlogP: 0.43212	Reactive groups: 0

Topological Properties
Globularity: 0.0172106	Sterimol/B1: 2.36454	Sterimol/B2: 2.44954	Sterimol/B3: 3.20742
Sterimol/B4: 5.54651	Sterimol/L: 17.5872

Surface and Volume Properties
Accessible surface: 485.845	Positive charged surface: 326.599	Negative charged surface: 159.247	Volume: 230.5
Hydrophobic surface: 332.572	Hydrophilic surface: 153.273

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.