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PUBCHEM-ZINC03870801

 MMsINC code: MMs03079916
Type: Neutral
Formula: C6H16NO8P
SMILES:   P(OCC(O)C(O)C(O)C(N)CO)(O)(O)=O
InChI:   InChI=1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-0.737576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.167 g/mol  logS: 1.94322  SlogP: -4.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103739  Sterimol/B1: 2.63578  Sterimol/B2: 2.91892  Sterimol/B3: 4.05186
  Sterimol/B4: 4.50206  Sterimol/L: 14.1559 
 
 Surface and Volume Properties
  Accessible surface: 453.192  Positive charged surface: 290.484  Negative charged surface: 162.709  Volume: 203.5
  Hydrophobic surface: 94.2889  Hydrophilic surface: 358.9031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03079917
PUBCHEM-ZINC03870801