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PUBCHEM-ZINC02015700

 MMsINC code: MMs02851981
Type: Neutral
Formula: C4H12NO4P
SMILES:   P(OCC(N)CC)(O)(O)=O
InChI:   InChI=1/C4H12NO4P/c1-2-4(5)3-9-10(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-61.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.117 g/mol  logS: 0.60408  SlogP: -1.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900049  Sterimol/B1: 2.51154  Sterimol/B2: 2.95307  Sterimol/B3: 3.69632
  Sterimol/B4: 3.88329  Sterimol/L: 11.927 
 
 Surface and Volume Properties
  Accessible surface: 354.487  Positive charged surface: 227.157  Negative charged surface: 127.33  Volume: 142.75
  Hydrophobic surface: 132.357  Hydrophilic surface: 222.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02851982
PUBCHEM-ZINC02015700