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MMsINC code: MMs03801960

Type: Ionized
Formula: C₉H₈O₆P-

SMILES:

P(O\C=C(\C(=O)[O-])/c1ccccc1)(O)(O)=O

InChI:

InChI=1/C9H9O6P/c10-9(11)8(6-15-16(12,13)14)7-4-2-1-3-5-7/h1-6H,(H,10,11)(H2,12,13,14)/p-1/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-53.0748 kcal/mol

Physical Properties
Molecular Weight: 243.131 g/mol	logS: -1.36015	SlogP: -1.1835	Reactive groups: 0

Topological Properties
Globularity: 0.0899666	Sterimol/B1: 3.41265	Sterimol/B2: 3.4453	Sterimol/B3: 3.67814
Sterimol/B4: 4.54565	Sterimol/L: 13.1409

Surface and Volume Properties
Accessible surface: 411.045	Positive charged surface: 171.701	Negative charged surface: 239.344	Volume: 191.875
Hydrophobic surface: 209.734	Hydrophilic surface: 201.311

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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

search links for this molecule:

Parent related molecule:

MMs03801959
PUBCHEM-ZINC06568012