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NCID-ZINC01720882

 MMsINC code: MMs02345784
Type: Neutral
Formula: C8H21NO3P+
SMILES:   P(O)(O)(=O)C([N+](C)(C)C)CC(C)C
InChI:   InChI=1/C8H20NO3P/c1-7(2)6-8(9(3,4)5)13(10,11)12/h7-8H,6H2,1-5H3,(H-,10,11,12)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=49.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.234 g/mol  logS: -0.12868  SlogP: 0.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279188  Sterimol/B1: 2.91445  Sterimol/B2: 3.31395  Sterimol/B3: 4.23413
  Sterimol/B4: 5.35865  Sterimol/L: 10.7082 
 
 Surface and Volume Properties
  Accessible surface: 393.482  Positive charged surface: 309.123  Negative charged surface: 84.3592  Volume: 205.125
  Hydrophobic surface: 211.713  Hydrophilic surface: 181.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: no related molecules available.