MMsINC Database Search


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MMsINC code: MMs00630816

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C13H16N2O3/c1-3-18-10-6-4-9(5-7-10)13(2)8-11(16)14-12(17)15-13/h4-7H,3,8H2,1-2H3,(H2,14,15,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3959 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.4951	SlogP: 1.8415	Reactive groups: 0

Topological Properties
Globularity: 0.132965	Sterimol/B1: 3.81077	Sterimol/B2: 4.01814	Sterimol/B3: 4.41996
Sterimol/B4: 4.65214	Sterimol/L: 13.3766

Surface and Volume Properties
Accessible surface: 462.247	Positive charged surface: 287.459	Negative charged surface: 174.788	Volume: 234.25
Hydrophobic surface: 280.352	Hydrophilic surface: 181.895

Pharmacophoric Properties
Hydrogen bond donors: 2	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.