MMsINC Database Search


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MMsINC code: MMs01976644

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H16N2O3/c1-10(16)11-2-4-12(5-3-11)14-13(17)15-6-8-18-9-7-15/h2-5H,6-9H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2442 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.92595	SlogP: 1.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0287879	Sterimol/B1: 2.70284	Sterimol/B2: 2.98436	Sterimol/B3: 3.37554
Sterimol/B4: 5.22297	Sterimol/L: 15.3659

Surface and Volume Properties
Accessible surface: 472.95	Positive charged surface: 331.904	Negative charged surface: 141.046	Volume: 236.875
Hydrophobic surface: 384.949	Hydrophilic surface: 88.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.