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PUBCHEM-ZINC05725649

 MMsINC code: MMs03360325
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.446 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: 0.106191  Sterimol/B1: 2.53204  Sterimol/B2: 3.42528  Sterimol/B3: 4.22157
  Sterimol/B4: 4.93802  Sterimol/L: 14.569 
 
 Surface and Volume Properties
  Accessible surface: 459.71  Positive charged surface: 322.828  Negative charged surface: 136.882  Volume: 229.125
  Hydrophobic surface: 233.5  Hydrophilic surface: 226.21
 
 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


MMs03360326
PUBCHEM-ZINC05725649