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PUBCHEM-ZINC02556397

 MMsINC code: MMs02900473
Type: Neutral
Formula: C6H13O7P
SMILES:   P(OCCC(O)(CC(O)=O)C)(O)(O)=O
InChI:   InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-55.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.137 g/mol  logS: 0.62022  SlogP: -1.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966431  Sterimol/B1: 2.08602  Sterimol/B2: 2.92602  Sterimol/B3: 3.45389
  Sterimol/B4: 6.14747  Sterimol/L: 12.6226 
 
 Surface and Volume Properties
  Accessible surface: 408.057  Positive charged surface: 238.845  Negative charged surface: 169.212  Volume: 179.625
  Hydrophobic surface: 123.122  Hydrophilic surface: 284.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02900474
PUBCHEM-ZINC02556397