MMsINC Database Search


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MMsINC code: MMs03034809

Type: Ionized
Formula: C₈H₈O₅P-

SMILES:

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

InChI:

InChI=1/C8H9O5P/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H2,11,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.6806 kcal/mol

Physical Properties
Molecular Weight: 215.121 g/mol	logS: -0.94521	SlogP: -1.3194	Reactive groups: 0

Topological Properties
Globularity: 0.22537	Sterimol/B1: 3.53976	Sterimol/B2: 3.66675	Sterimol/B3: 4.06726
Sterimol/B4: 4.40539	Sterimol/L: 11.3582

Surface and Volume Properties
Accessible surface: 374.695	Positive charged surface: 167.038	Negative charged surface: 207.657	Volume: 172.625
Hydrophobic surface: 177.843	Hydrophilic surface: 196.852

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03034808
PUBCHEM-ZINC03653641