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MMsINC code: MMs02813111

Type: Neutral
Formula: C₇H₁₂NO₈P

SMILES:

P(OC(=O)CCC(NC(=O)C)C(O)=O)(O)(O)=O

InChI:

InChI=1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.125 kcal/mol

Physical Properties
Molecular Weight: 269.146 g/mol	logS: 0.29943	SlogP: -2.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0563368	Sterimol/B1: 2.232	Sterimol/B2: 3.29276	Sterimol/B3: 3.44226
Sterimol/B4: 7.5942	Sterimol/L: 13.7457

Surface and Volume Properties
Accessible surface: 461.809	Positive charged surface: 255.259	Negative charged surface: 206.55	Volume: 205.25
Hydrophobic surface: 151.626	Hydrophilic surface: 310.183

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02813112
PUBCHEM-ZINC01529865