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MMsINC code: MMs02381254

Type: Neutral
Formula: C₆H₁₄O₁₂P₂

SMILES:

P(OCC1(OC(COP(O)(O)=O)C(O)C1O)O)(O)(O)=O

InChI:

InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-77.3823 kcal/mol

Physical Properties
Molecular Weight: 340.114 g/mol	logS: 1.49956	SlogP: -5.1262	Reactive groups: 0

Topological Properties
Globularity: 0.119262	Sterimol/B1: 3.39868	Sterimol/B2: 4.06533	Sterimol/B3: 4.42329
Sterimol/B4: 5.47622	Sterimol/L: 14.1753

Surface and Volume Properties
Accessible surface: 517.585	Positive charged surface: 302.655	Negative charged surface: 214.93	Volume: 232.875
Hydrophobic surface: 102.791	Hydrophilic surface: 414.794

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 12	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02381255
NCID-ZINC03869914