MMsINC Database Search


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MMsINC code: MMs02376075

Type: Neutral
Formula: C₁₃H₁₃O₅P

SMILES:

P(O)(O)(=O)c1ccc(cc1Oc1ccc(O)cc1)C

InChI:

InChI=1/C13H13O5P/c1-9-2-7-13(19(15,16)17)12(8-9)18-11-5-3-10(14)4-6-11/h2-8,14H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.6485 kcal/mol

Physical Properties
Molecular Weight: 280.216 g/mol	logS: -2.63956	SlogP: 1.22572	Reactive groups: 0

Topological Properties
Globularity: 0.116268	Sterimol/B1: 2.07444	Sterimol/B2: 3.44155	Sterimol/B3: 3.89287
Sterimol/B4: 8.51379	Sterimol/L: 13.2909

Surface and Volume Properties
Accessible surface: 486.741	Positive charged surface: 266.384	Negative charged surface: 220.358	Volume: 241.125
Hydrophobic surface: 307.631	Hydrophilic surface: 179.11

Pharmacophoric Properties
Hydrogen bond donors: 4	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.