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MMsINC code: MMs03322256

Type: Ionized
Formula: C₁₃H₁₄NO₇P-2

SMILES:

P(OCC(O)COC(=O)Cc1c2c([nH]c1)cccc2)(=O)([O-])[O-]

InChI:

InChI=1/C13H16NO7P/c15-10(8-21-22(17,18)19)7-20-13(16)5-9-6-14-12-4-2-1-3-11(9)12/h1-4,6,10,14-15H,5,7-8H2,(H2,17,18,19)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4816 kcal/mol

Physical Properties
Molecular Weight: 327.229 g/mol	logS: -1.64352	SlogP: -1.61043	Reactive groups: 1

Topological Properties
Globularity: 0.0357413	Sterimol/B1: 2.56748	Sterimol/B2: 3.24112	Sterimol/B3: 3.5486
Sterimol/B4: 6.79573	Sterimol/L: 17.9862

Surface and Volume Properties
Accessible surface: 557.49	Positive charged surface: 284.873	Negative charged surface: 268.502	Volume: 271.5
Hydrophobic surface: 304.355	Hydrophilic surface: 253.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03322255
PUBCHEM-ZINC05604865