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PUBCHEM-ZINC05975495

MMsINC code: MMs03470992

Type: Neutral
Formula: C5H12NO9P
SMILES:   P(OCC(O)C(O)C(O)C(=O)NO)(O)(O)=O
InChI:   InChI=1/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3+,4-/m0/s1

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Potential Energy
Epot(MMFF94)=8.57888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.123 g/mol  logS: 1.35009  SlogP: -4.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721678  Sterimol/B1: 3.06651  Sterimol/B2: 3.40215  Sterimol/B3: 3.52453
  Sterimol/B4: 4.1317  Sterimol/L: 14.4224 
 
 Surface and Volume Properties
  Accessible surface: 429.387  Positive charged surface: 238.942  Negative charged surface: 190.444  Volume: 187.25
  Hydrophobic surface: 68.5387  Hydrophilic surface: 360.8483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03470993
PUBCHEM-ZINC05975495