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MMsINC code: MMs00534473

Type: Ionized
Formula: C₁₆H₂₀NO₈P-2

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)/p-2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0746 kcal/mol

Physical Properties
Molecular Weight: 385.309 g/mol	logS: -1.7531	SlogP: -1.49523	Reactive groups: 1

Topological Properties
Globularity: 0.0837951	Sterimol/B1: 2.43767	Sterimol/B2: 3.94562	Sterimol/B3: 4.20836
Sterimol/B4: 8.70098	Sterimol/L: 16.3269

Surface and Volume Properties
Accessible surface: 629.69	Positive charged surface: 373.866	Negative charged surface: 255.824	Volume: 336.75
Hydrophobic surface: 431.824	Hydrophilic surface: 197.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00534472
CHEMBLOCK-ZINC02904942