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VITASM-ZINC03173043

 MMsINC code: MMs03951928
Type: Neutral
Formula: C8H18NO4P
SMILES:   P(O)(=O)(CCC(O)=O)CN(CC)CC
InChI:   InChI=1/C8H18NO4P/c1-3-9(4-2)7-14(12,13)6-5-8(10)11/h3-7H2,1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=28.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.209 g/mol  logS: 0.85279  SlogP: -0.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826306  Sterimol/B1: 2.21542  Sterimol/B2: 3.24096  Sterimol/B3: 3.55058
  Sterimol/B4: 6.57784  Sterimol/L: 13.8897 
 
 Surface and Volume Properties
  Accessible surface: 438.995  Positive charged surface: 300.044  Negative charged surface: 138.952  Volume: 209.625
  Hydrophobic surface: 239.64  Hydrophilic surface: 199.355
 
 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


MMs03951929
VITASM-ZINC03173043