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MMsINC code: MMs02812996

Type: Ionized
Formula: C₁₁H₁₂NO₆P-2

SMILES:

P(OCC(O)C(O)c1c2c([nH]c1)cccc2)(=O)([O-])[O-]

InChI:

InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.78163 kcal/mol

Physical Properties
Molecular Weight: 285.192 g/mol	logS: -0.97134	SlogP: -1.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0632665	Sterimol/B1: 2.46176	Sterimol/B2: 3.24943	Sterimol/B3: 3.2902
Sterimol/B4: 5.84009	Sterimol/L: 14.3348

Surface and Volume Properties
Accessible surface: 449.242	Positive charged surface: 208.107	Negative charged surface: 238.296	Volume: 229.25
Hydrophobic surface: 236.065	Hydrophilic surface: 213.177

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

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:

MMs02812995
PUBCHEM-ZINC01529678