MMsINC Database Search


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MMsINC code: MMs00454954

Type: Neutral
Formula: C₁₂H₁₈NO₄P

SMILES:

P(OCC)(OCC)(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C12H18NO4P/c1-3-16-18(15,17-4-2)10-13-12(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3237 kcal/mol

Physical Properties
Molecular Weight: 271.253 g/mol	logS: -1.91177	SlogP: 1.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0722128	Sterimol/B1: 2.27966	Sterimol/B2: 3.30615	Sterimol/B3: 3.73919
Sterimol/B4: 7.50613	Sterimol/L: 16.0437

Surface and Volume Properties
Accessible surface: 523.777	Positive charged surface: 338.246	Negative charged surface: 185.531	Volume: 255
Hydrophobic surface: 407.601	Hydrophilic surface: 116.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.