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CHEMBLOCK-ZINC04535794

 MMsINC code: MMs00555620
Type: Ionized
Formula: C8H20NO6P2+
SMILES:   P(O)(O)(=O)C(C[NH+]1CCCCC1)CP(O)(O)=O
InChI:   InChI=1/C8H19NO6P2/c10-16(11,12)7-8(17(13,14)15)6-9-4-2-1-3-5-9/h8H,1-7H2,(H2,10,11,12)(H2,13,14,15)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-134.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.197 g/mol  logS: 1.12085  SlogP: -3.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168622  Sterimol/B1: 3.50382  Sterimol/B2: 4.05643  Sterimol/B3: 4.9051
  Sterimol/B4: 4.94453  Sterimol/L: 12.4413 
 
 Surface and Volume Properties
  Accessible surface: 474.564  Positive charged surface: 323.625  Negative charged surface: 150.939  Volume: 238.5
  Hydrophobic surface: 230.479  Hydrophilic surface: 244.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00555619
CHEMBLOCK-ZINC04535794