MMsINC Database Search


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MMsINC code: MMs01288981

Type: Neutral
Formula: C₁₂H₁₉N₂O₄P

SMILES:

P(OCC)(OCC)(=O)CNC(=O)Nc1ccccc1

InChI:

InChI=1/C12H19N2O4P/c1-3-17-19(16,18-4-2)10-13-12(15)14-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6288 kcal/mol

Physical Properties
Molecular Weight: 286.268 g/mol	logS: -1.80895	SlogP: 1.9615	Reactive groups: 0

Topological Properties
Globularity: 0.0756419	Sterimol/B1: 2.435	Sterimol/B2: 2.73831	Sterimol/B3: 4.57293
Sterimol/B4: 7.83883	Sterimol/L: 15.6875

Surface and Volume Properties
Accessible surface: 559.306	Positive charged surface: 375.345	Negative charged surface: 183.961	Volume: 266.875
Hydrophobic surface: 418.552	Hydrophilic surface: 140.754

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.