MMsINC Database Search


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MMsINC code: MMs02235981

Type: Neutral
Formula: C₁₆H₂₇N₂O₄P

SMILES:

P(Oc1ccccc1C(OCCCCC)=O)(=O)(N(C)C)N(C)C

InChI:

InChI=1/C16H27N2O4P/c1-6-7-10-13-21-16(19)14-11-8-9-12-15(14)22-23(20,17(2)3)18(4)5/h8-9,11-12H,6-7,10,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4069 kcal/mol

Physical Properties
Molecular Weight: 342.376 g/mol	logS: -2.54579	SlogP: 2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0984437	Sterimol/B1: 3.48007	Sterimol/B2: 3.91665	Sterimol/B3: 4.57249
Sterimol/B4: 7.80325	Sterimol/L: 17.2189

Surface and Volume Properties
Accessible surface: 613.583	Positive charged surface: 495.451	Negative charged surface: 118.132	Volume: 338.875
Hydrophobic surface: 559.615	Hydrophilic surface: 53.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.