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CHEMBLOCK-ZINC03117575

 MMsINC code: MMs00536874
Type: Neutral
Formula: C7H19NO6P2
SMILES:   P(O)(O)(=O)C(CN(CC)CC)CP(O)(O)=O
InChI:   InChI=1/C7H19NO6P2/c1-3-8(4-2)5-7(16(12,13)14)6-15(9,10)11/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-65.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.178 g/mol  logS: 1.19619  SlogP: -2.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22925  Sterimol/B1: 2.14153  Sterimol/B2: 3.61285  Sterimol/B3: 4.06354
  Sterimol/B4: 6.57522  Sterimol/L: 12.2129 
 
 Surface and Volume Properties
  Accessible surface: 442.145  Positive charged surface: 283.925  Negative charged surface: 158.22  Volume: 228.5
  Hydrophobic surface: 195.867  Hydrophilic surface: 246.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00536875
CHEMBLOCK-ZINC03117575