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MMsINC code: MMs02346221

Type: Neutral
Formula: C₉H₁₄NO₅P

SMILES:

P(O)(O)(=O)CCc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C9H14NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4,11-12H,2-3,5H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.88754 kcal/mol

Physical Properties
Molecular Weight: 247.187 g/mol	logS: 0.54923	SlogP: -0.63841	Reactive groups: 0

Topological Properties
Globularity: 0.0719741	Sterimol/B1: 2.81762	Sterimol/B2: 3.34977	Sterimol/B3: 3.76274
Sterimol/B4: 4.78468	Sterimol/L: 13.3482

Surface and Volume Properties
Accessible surface: 432.211	Positive charged surface: 267.353	Negative charged surface: 164.858	Volume: 209.875
Hydrophobic surface: 180.384	Hydrophilic surface: 251.827

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

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: no related molecules available.