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PUBCHEM-ZINC05725648

 MMsINC code: MMs03360323
Type: Neutral
Formula: C9H16NO7P
SMILES:   P(O)(=O)(C(CC(O)=O)C(O)=O)CN1CCOCC1
InChI:   InChI=1/C9H16NO7P/c11-8(12)5-7(9(13)14)18(15,16)6-10-1-3-17-4-2-10/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=43.4701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.201 g/mol  logS: 1.21989  SlogP: -1.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662445  Sterimol/B1: 2.73885  Sterimol/B2: 3.32148  Sterimol/B3: 3.96973
  Sterimol/B4: 5.11984  Sterimol/L: 14.4568 
 
 Surface and Volume Properties
  Accessible surface: 461.695  Positive charged surface: 327.246  Negative charged surface: 134.449  Volume: 230
  Hydrophobic surface: 229.514  Hydrophilic surface: 232.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03360324
PUBCHEM-ZINC05725648