MMsINC Database Search


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MMsINC code: MMs03078774

Type: Neutral
Formula: C₆H₁₃O₈P

SMILES:

P(OC1OC(C)C(O)C(O)C1O)(O)(O)=O

InChI:

InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3-,4+,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.3692 kcal/mol

Physical Properties
Molecular Weight: 244.136 g/mol	logS: 0.93262	SlogP: -3.147	Reactive groups: 0

Topological Properties
Globularity: 0.129494	Sterimol/B1: 2.37815	Sterimol/B2: 3.26687	Sterimol/B3: 3.43401
Sterimol/B4: 7.04454	Sterimol/L: 11.8736

Surface and Volume Properties
Accessible surface: 413.052	Positive charged surface: 255.719	Negative charged surface: 157.334	Volume: 182.5
Hydrophobic surface: 114.688	Hydrophilic surface: 298.364

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03078775
PUBCHEM-ZINC03869673