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MMsINC code: MMs03090256

Type: Neutral
Formula: C₈H₁₆NO₉P

SMILES:

P(OCC1OC(O)C(NC(=O)C)C(O)C1O)(O)(O)=O

InChI:

InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.8181 kcal/mol

Physical Properties
Molecular Weight: 301.188 g/mol	logS: 1.0799	SlogP: -4.0308	Reactive groups: 0

Topological Properties
Globularity: 0.0704554	Sterimol/B1: 2.5762	Sterimol/B2: 3.25384	Sterimol/B3: 3.44613
Sterimol/B4: 5.79515	Sterimol/L: 15.0824

Surface and Volume Properties
Accessible surface: 493.95	Positive charged surface: 306.71	Negative charged surface: 187.24	Volume: 230.625
Hydrophobic surface: 167.038	Hydrophilic surface: 326.912

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03090257
PUBCHEM-ZINC04097100