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MMsINC code: MMs03205122

Type: Ionized
Formula: C₁₂H₁₂N₂O₆P-

SMILES:

P1(OC2C(OC(n3c4c(nc3)cccc4)C2O)CO1)(=O)[O-]

InChI:

InChI=1/C12H13N2O6P/c15-10-11-9(5-18-21(16,17)20-11)19-12(10)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15H,5H2,(H,16,17)/p-1/t9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2123 kcal/mol

Physical Properties
Molecular Weight: 311.21 g/mol	logS: -1.81884	SlogP: -0.7963	Reactive groups: 0

Topological Properties
Globularity: 0.0825648	Sterimol/B1: 3.59649	Sterimol/B2: 3.68421	Sterimol/B3: 3.9925
Sterimol/B4: 4.31394	Sterimol/L: 14.8736

Surface and Volume Properties
Accessible surface: 468.437	Positive charged surface: 255.217	Negative charged surface: 213.22	Volume: 246.5
Hydrophobic surface: 280.234	Hydrophilic surface: 188.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03205121
PUBCHEM-ZINC05117549