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MMsINC code: MMs02813392

Type: Ionized
Formula: C₁₂H₁₈N₂O₄P+

SMILES:

P(Oc1c2c([nH]cc2CC[NH+](C)C)ccc1)(O)(O)=O

InChI:

InChI=1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.047 kcal/mol

Physical Properties
Molecular Weight: 285.26 g/mol	logS: -1.07609	SlogP: -0.74383	Reactive groups: 0

Topological Properties
Globularity: 0.107204	Sterimol/B1: 2.86251	Sterimol/B2: 3.88606	Sterimol/B3: 4.78117
Sterimol/B4: 6.11092	Sterimol/L: 12.9959

Surface and Volume Properties
Accessible surface: 486.462	Positive charged surface: 342.034	Negative charged surface: 139.783	Volume: 260.5
Hydrophobic surface: 273.951	Hydrophilic surface: 212.511

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02813391
PUBCHEM-ZINC01530830