MMsINC Database Search


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MMsINC code: MMs01581617

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NNC(=O)C1CC1

InChI:

InChI=1/C13H16N2O4/c1-18-10-5-9(6-11(7-10)19-2)13(17)15-14-12(16)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3902 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.22512	SlogP: 0.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0166278	Sterimol/B1: 2.50113	Sterimol/B2: 2.58832	Sterimol/B3: 3.17635
Sterimol/B4: 6.94332	Sterimol/L: 16.535

Surface and Volume Properties
Accessible surface: 513.284	Positive charged surface: 351.56	Negative charged surface: 161.724	Volume: 248.875
Hydrophobic surface: 353.169	Hydrophilic surface: 160.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.