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MMsINC code: MMs02864059

Type: Neutral
Formula: C₁₃H₁₉N₂O₇P

SMILES:

P(O)(O)(=O)CN(Cc1ccc([N+](=O)[O-])cc1)CCCCC(O)=O

InChI:

InChI=1/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.368 kcal/mol

Physical Properties
Molecular Weight: 346.276 g/mol	logS: -1.36384	SlogP: 0.9831	Reactive groups: 0

Topological Properties
Globularity: 0.087204	Sterimol/B1: 2.62729	Sterimol/B2: 3.62668	Sterimol/B3: 4.0157
Sterimol/B4: 8.03889	Sterimol/L: 17.7832

Surface and Volume Properties
Accessible surface: 572.764	Positive charged surface: 315.896	Negative charged surface: 256.868	Volume: 294.625
Hydrophobic surface: 263.128	Hydrophilic surface: 309.636

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02864060
PUBCHEM-ZINC02043437