MMsINC Database Search


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MMsINC code: MMs02358759

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C(=O)NCCC)c1ccccc1C(=O)NCO

InChI:

InChI=1/C12H16N2O4/c1-2-7-13-12(17)18-10-6-4-3-5-9(10)11(16)14-8-15/h3-6,15H,2,7-8H2,1H3,(H,13,17)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6479 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.75033	SlogP: 0.8646	Reactive groups: 0

Topological Properties
Globularity: 0.0505674	Sterimol/B1: 2.16954	Sterimol/B2: 3.46518	Sterimol/B3: 5.61807
Sterimol/B4: 6.21854	Sterimol/L: 14.1247

Surface and Volume Properties
Accessible surface: 502.846	Positive charged surface: 340.362	Negative charged surface: 162.485	Volume: 238.5
Hydrophobic surface: 325.705	Hydrophilic surface: 177.141

Pharmacophoric Properties
Hydrogen bond donors: 3	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.