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PUBCHEM-ZINC04096019

 MMsINC code: MMs03089680
Type: Ionized
Formula: C5H10NO7P-2
SMILES:   P(OCC1OC(N)C(O)C1O)(=O)([O-])[O-]
InChI:   InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=6.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.109 g/mol  logS: 1.22289  SlogP: -4.8331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206553  Sterimol/B1: 2.56957  Sterimol/B2: 3.18592  Sterimol/B3: 3.26363
  Sterimol/B4: 5.67202  Sterimol/L: 10.4856 
 
 Surface and Volume Properties
  Accessible surface: 354.413  Positive charged surface: 183.91  Negative charged surface: 170.503  Volume: 162.375
  Hydrophobic surface: 96.8175  Hydrophilic surface: 257.5955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03089679
PUBCHEM-ZINC04096019