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MMsINC code: MMs03360324

Type: Ionized
Formula: C₉H₁₃NO₇P-3

SMILES:

P(=O)([O-])(C(CC(=O)[O-])C(=O)[O-])CN1CCOCC1

InChI:

InChI=1/C9H16NO7P/c11-8(12)5-7(9(13)14)18(15,16)6-10-1-3-17-4-2-10/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/p-3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0103 kcal/mol

Physical Properties
Molecular Weight: 278.177 g/mol	logS: 0.62747	SlogP: -4.8972	Reactive groups: 0

Topological Properties
Globularity: 0.0665223	Sterimol/B1: 3.01197	Sterimol/B2: 3.22352	Sterimol/B3: 3.86067
Sterimol/B4: 5.05775	Sterimol/L: 14.1499

Surface and Volume Properties
Accessible surface: 450.02	Positive charged surface: 249.963	Negative charged surface: 200.057	Volume: 222
Hydrophobic surface: 219.571	Hydrophilic surface: 230.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 6	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:

MMs03360323
PUBCHEM-ZINC05725648