MMsINC Database Search


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MMsINC code: MMs00124869

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(CC)c1ccc(cc1)C1(NC(=O)N(C)C1=O)C

InChI:

InChI=1/C13H16N2O3/c1-4-18-10-7-5-9(6-8-10)13(2)11(16)15(3)12(17)14-13/h5-8H,4H2,1-3H3,(H,14,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6091 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.50719	SlogP: 1.7936	Reactive groups: 0

Topological Properties
Globularity: 0.0989486	Sterimol/B1: 3.60259	Sterimol/B2: 3.86166	Sterimol/B3: 4.26781
Sterimol/B4: 4.64077	Sterimol/L: 14.452

Surface and Volume Properties
Accessible surface: 473.403	Positive charged surface: 315.879	Negative charged surface: 157.524	Volume: 237.25
Hydrophobic surface: 336.951	Hydrophilic surface: 136.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.