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MMsINC code: MMs03079121

Type: Ionized
Formula: C₆H₈N₂O₅P-

SMILES:

P(OCC(=O)Cc1[nH+]c[nH]c1)(=O)([O-])[O-]

InChI:

InChI=1/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-64.2698 kcal/mol

Physical Properties
Molecular Weight: 219.113 g/mol	logS: -0.21209	SlogP: -3.28453	Reactive groups: 1

Topological Properties
Globularity: 0.114036	Sterimol/B1: 2.87513	Sterimol/B2: 3.21265	Sterimol/B3: 3.57413
Sterimol/B4: 5.35595	Sterimol/L: 10.5296

Surface and Volume Properties
Accessible surface: 361.05	Positive charged surface: 225.934	Negative charged surface: 135.117	Volume: 165.625
Hydrophobic surface: 124.687	Hydrophilic surface: 236.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 2
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:

MMs03079120
PUBCHEM-ZINC03869979