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MMsINC code: MMs00534472

Type: Neutral
Formula: C₁₆H₂₂NO₈P

SMILES:

P(O)(=O)(C(Cc1ccccc1)C(O)=O)CN(CC(OC)=O)C(OCC)=O

InChI:

InChI=1/C16H22NO8P/c1-3-25-16(21)17(10-14(18)24-2)11-26(22,23)13(15(19)20)9-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,19,20)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7733 kcal/mol

Physical Properties
Molecular Weight: 387.325 g/mol	logS: -1.42113	SlogP: 0.47147	Reactive groups: 1

Topological Properties
Globularity: 0.074432	Sterimol/B1: 2.51772	Sterimol/B2: 3.33589	Sterimol/B3: 3.44665
Sterimol/B4: 9.9463	Sterimol/L: 15.2952

Surface and Volume Properties
Accessible surface: 633.833	Positive charged surface: 429.363	Negative charged surface: 204.47	Volume: 339.875
Hydrophobic surface: 444.129	Hydrophilic surface: 189.704

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00534473
CHEMBLOCK-ZINC02904942