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MMsINC code: MMs02853122

Type: Ionized
Formula: C₁₃H₂₀N₂O₄P+

SMILES:

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

InChI:

InChI=1/C13H19N2O4P/c1-14(2)8-7-10-9-15(3)11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.2743 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: -0.9701	SlogP: -0.37423	Reactive groups: 0

Topological Properties
Globularity: 0.103324	Sterimol/B1: 2.74827	Sterimol/B2: 3.52075	Sterimol/B3: 3.65073
Sterimol/B4: 7.15849	Sterimol/L: 12.6216

Surface and Volume Properties
Accessible surface: 501.756	Positive charged surface: 368.161	Negative charged surface: 128.954	Volume: 278
Hydrophobic surface: 334.545	Hydrophilic surface: 167.211

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02853121
PUBCHEM-ZINC02017303