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MMsINC code: MMs03082888

Type: Ionized
Formula: C₉H₁₁N₂O₉P-2

SMILES:

P(OC1C(O)C(OC1N1C=CC(=O)NC1=O)CO)(=O)([O-])[O-]

InChI:

InChI=1/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.1358 kcal/mol

Physical Properties
Molecular Weight: 322.166 g/mol	logS: 0.19773	SlogP: -4.7263	Reactive groups: 0

Topological Properties
Globularity: 0.22001	Sterimol/B1: 2.49972	Sterimol/B2: 3.77303	Sterimol/B3: 5.59607
Sterimol/B4: 6.88234	Sterimol/L: 12.4974

Surface and Volume Properties
Accessible surface: 459.979	Positive charged surface: 212.535	Negative charged surface: 247.444	Volume: 231.25
Hydrophobic surface: 143.463	Hydrophilic surface: 316.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 3	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03082887
PUBCHEM-ZINC03875251