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MMsINC code: MMs02294532

Type: Neutral
Formula: C₈H₁₂NO₅P

SMILES:

P(OCc1c[nH+]c(C)c([O-])c1C)(O)(O)=O

InChI:

InChI=1/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.447 kcal/mol

Physical Properties
Molecular Weight: 233.16 g/mol	logS: -0.03331	SlogP: 0.06684	Reactive groups: 0

Topological Properties
Globularity: 0.0507645	Sterimol/B1: 2.01559	Sterimol/B2: 3.14608	Sterimol/B3: 3.28743
Sterimol/B4: 6.41985	Sterimol/L: 12.9385

Surface and Volume Properties
Accessible surface: 422.107	Positive charged surface: 250.327	Negative charged surface: 171.781	Volume: 191.25
Hydrophobic surface: 198.703	Hydrophilic surface: 223.404

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02294533
NCID-ZINC01656021