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PUBCHEM-ZINC05426110

 MMsINC code: MMs03266838
Type: Neutral
Formula: C7H11O6P
SMILES:   P(OC1C=C(CCC1)C(O)=O)(O)(O)=O
InChI:   InChI=1/C7H11O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h4,6H,1-3H2,(H,8,9)(H2,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-70.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.133 g/mol  logS: -0.12113  SlogP: -0.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644718  Sterimol/B1: 2.50236  Sterimol/B2: 2.76896  Sterimol/B3: 3.21972
  Sterimol/B4: 6.34696  Sterimol/L: 12.331 
 
 Surface and Volume Properties
  Accessible surface: 392.337  Positive charged surface: 226.225  Negative charged surface: 166.112  Volume: 175.625
  Hydrophobic surface: 141.903  Hydrophilic surface: 250.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03266839
PUBCHEM-ZINC05426110