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MMsINC code: MMs02512447

Type: Neutral
Formula: C₁₃H₁₉O₈P

SMILES:

P(OCC1(OCC(O)C(O)C1O)O)(O)(=O)Cc1ccccc1

InChI:

InChI=1/C13H19O8P/c14-10-6-20-13(17,12(16)11(10)15)8-21-22(18,19)7-9-4-2-1-3-5-9/h1-5,10-12,14-17H,6-8H2,(H,18,19)/t10-,11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0186 kcal/mol

Physical Properties
Molecular Weight: 334.261 g/mol	logS: -0.57138	SlogP: -1.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0605869	Sterimol/B1: 3.41115	Sterimol/B2: 3.51536	Sterimol/B3: 4.04531
Sterimol/B4: 4.23521	Sterimol/L: 17.202

Surface and Volume Properties
Accessible surface: 554.97	Positive charged surface: 363.206	Negative charged surface: 191.764	Volume: 282.25
Hydrophobic surface: 329.528	Hydrophilic surface: 225.442

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02512448
NCID-ZINC05941282