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PUBCHEM-ZINC04096595

 MMsINC code: MMs03089980
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.40279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.135 g/mol  logS: 1.28714  SlogP: -4.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11425  Sterimol/B1: 2.52651  Sterimol/B2: 2.95609  Sterimol/B3: 4.14408
  Sterimol/B4: 6.04259  Sterimol/L: 12.6856 
 
 Surface and Volume Properties
  Accessible surface: 426.972  Positive charged surface: 280.899  Negative charged surface: 146.074  Volume: 191.625
  Hydrophobic surface: 111.191  Hydrophilic surface: 315.781
 
 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


MMs03089981
PUBCHEM-ZINC04096595