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PUBCHEM-ZINC01995635

 MMsINC code: MMs02838825
Type: Neutral
Formula: C5H12NO4P
SMILES:   P(O)(=O)(CC(N)(C(O)=O)C)C
InChI:   InChI=1/C5H12NO4P/c1-5(6,4(7)8)3-11(2,9)10/h3,6H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.128 g/mol  logS: 0.97395  SlogP: -1.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198911  Sterimol/B1: 2.02309  Sterimol/B2: 2.66544  Sterimol/B3: 4.04452
  Sterimol/B4: 4.75843  Sterimol/L: 11.0587 
 
 Surface and Volume Properties
  Accessible surface: 346.446  Positive charged surface: 217.937  Negative charged surface: 128.509  Volume: 153.5
  Hydrophobic surface: 122.516  Hydrophilic surface: 223.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02838826
PUBCHEM-ZINC01995635