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MMsINC code: MMs03205116

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8038 kcal/mol

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

Topological Properties
Globularity: 0.0574028	Sterimol/B1: 3.33384	Sterimol/B2: 3.56251	Sterimol/B3: 3.66398
Sterimol/B4: 4.63719	Sterimol/L: 14.8503

Surface and Volume Properties
Accessible surface: 473.669	Positive charged surface: 260.11	Negative charged surface: 213.559	Volume: 245.5
Hydrophobic surface: 288.103	Hydrophilic surface: 185.566

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:

MMs03205115
PUBCHEM-ZINC05117545