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PUBCHEM-ZINC01850483

 MMsINC code: MMs02825554
Type: Neutral
Formula: C7H11O9P
SMILES:   P(O)(O)(=O)C(CCC(O)=O)(CC(O)=O)C(O)=O
InChI:   InChI=1/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-40.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.13 g/mol  logS: 1.12585  SlogP: -1.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261754  Sterimol/B1: 3.56815  Sterimol/B2: 4.03674  Sterimol/B3: 4.16581
  Sterimol/B4: 4.17721  Sterimol/L: 12.7669 
 
 Surface and Volume Properties
  Accessible surface: 407.697  Positive charged surface: 235.293  Negative charged surface: 172.404  Volume: 194.25
  Hydrophobic surface: 66.8953  Hydrophilic surface: 340.8017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  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


MMs02825555
PUBCHEM-ZINC01850483