MMsINC Database Search


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MMsINC code: MMs02391755

Type: Neutral
Formula: C₆H₁₃O₉P

SMILES:

P(OCC1(OCC(O)C(O)C1O)O)(O)(O)=O

InChI:

InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.13177 kcal/mol

Physical Properties
Molecular Weight: 260.135 g/mol	logS: 1.28714	SlogP: -4.173	Reactive groups: 0

Topological Properties
Globularity: 0.182217	Sterimol/B1: 2.32836	Sterimol/B2: 3.55676	Sterimol/B3: 3.81616
Sterimol/B4: 5.28487	Sterimol/L: 12.1364

Surface and Volume Properties
Accessible surface: 419.585	Positive charged surface: 288.55	Negative charged surface: 131.036	Volume: 191.75
Hydrophobic surface: 118.172	Hydrophilic surface: 301.413

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02391756
NCID-ZINC04578917