MMsINC Database Search


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MMsINC code: MMs01282477

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

O(CC)c1cc(NC(=O)N)ccc1OCC

InChI:

InChI=1/C11H16N2O3/c1-3-15-9-6-5-8(13-11(12)14)7-10(9)16-4-2/h5-7H,3-4H2,1-2H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.967 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.28936	SlogP: 1.9746	Reactive groups: 0

Topological Properties
Globularity: 0.0306569	Sterimol/B1: 2.48672	Sterimol/B2: 2.51452	Sterimol/B3: 2.64485
Sterimol/B4: 8.74255	Sterimol/L: 13.552

Surface and Volume Properties
Accessible surface: 470.156	Positive charged surface: 342.32	Negative charged surface: 127.835	Volume: 217.5
Hydrophobic surface: 286.216	Hydrophilic surface: 183.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.