MMsINC Database Search


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MMsINC code: MMs02310152

Type: Neutral
Formula: C₉H₇O₅P

SMILES:

P(O)(O)(=O)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C9H7O5P/c10-9-8(15(11,12)13)5-6-3-1-2-4-7(6)14-9/h1-5H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.2231 kcal/mol

Physical Properties
Molecular Weight: 226.124 g/mol	logS: -2.16703	SlogP: 0.054	Reactive groups: 0

Topological Properties
Globularity: 0.0394123	Sterimol/B1: 3.00992	Sterimol/B2: 3.08694	Sterimol/B3: 3.09695
Sterimol/B4: 4.84954	Sterimol/L: 12.2108

Surface and Volume Properties
Accessible surface: 385.446	Positive charged surface: 180.217	Negative charged surface: 205.229	Volume: 178.375
Hydrophobic surface: 204.153	Hydrophilic surface: 181.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.