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PUBCHEM-ZINC04096595

 MMsINC code: MMs03089981
Type: Ionized
Formula: C6H11O9P-2
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)/p-2/t3-,4-,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.119 g/mol  logS: 1.1441  SlogP: -5.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157197  Sterimol/B1: 2.42963  Sterimol/B2: 3.1412  Sterimol/B3: 3.588
  Sterimol/B4: 5.88644  Sterimol/L: 11.3908 
 
 Surface and Volume Properties
  Accessible surface: 385.668  Positive charged surface: 202.25  Negative charged surface: 183.418  Volume: 180.25
  Hydrophobic surface: 130.232  Hydrophilic surface: 255.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03089980
PUBCHEM-ZINC04096595