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MMsINC code: MMs01832335

Type: Neutral
Formula: C₂₀H₂₃O₇P

SMILES:

P(O)(=O)(C(O)(c1ccccc1)c1ccccc1)CC(CC(OC)=O)C(OC)=O

InChI:

InChI=1/C20H23O7P/c1-26-18(21)13-15(19(22)27-2)14-28(24,25)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,23H,13-14H2,1-2H3,(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.058 kcal/mol

Physical Properties
Molecular Weight: 406.371 g/mol	logS: -2.8556	SlogP: 1.744	Reactive groups: 1

Topological Properties
Globularity: 0.11569	Sterimol/B1: 2.39618	Sterimol/B2: 3.92426	Sterimol/B3: 4.30505
Sterimol/B4: 9.21648	Sterimol/L: 15.3946

Surface and Volume Properties
Accessible surface: 656.676	Positive charged surface: 426.49	Negative charged surface: 230.186	Volume: 368.75
Hydrophobic surface: 533.893	Hydrophilic surface: 122.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01832336
IBS-ZINC02323889