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MMsINC code: MMs03322257

Type: Neutral
Formula: C₁₃H₁₆NO₇P

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)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.1236 kcal/mol

Physical Properties
Molecular Weight: 329.245 g/mol	logS: -1.50048	SlogP: -0.34643	Reactive groups: 1

Topological Properties
Globularity: 0.0394483	Sterimol/B1: 2.53024	Sterimol/B2: 3.3959	Sterimol/B3: 3.70357
Sterimol/B4: 6.92691	Sterimol/L: 18.5201

Surface and Volume Properties
Accessible surface: 578.188	Positive charged surface: 337.892	Negative charged surface: 236.686	Volume: 277.125
Hydrophobic surface: 302.197	Hydrophilic surface: 275.991

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03322258
PUBCHEM-ZINC05604866