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PUBCHEM-ZINC05134094

 MMsINC code: MMs03209013
Type: Neutral
Formula: C8H17N2O6P
SMILES:   P(OCCCN1CC(NCC1)C(O)=O)(O)(O)=O
InChI:   InChI=1/C8H17N2O6P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16-17(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-21.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.206 g/mol  logS: 0.81314  SlogP: -2.226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457618  Sterimol/B1: 2.50131  Sterimol/B2: 2.66186  Sterimol/B3: 3.68128
  Sterimol/B4: 5.9919  Sterimol/L: 15.6917 
 
 Surface and Volume Properties
  Accessible surface: 484.076  Positive charged surface: 336.898  Negative charged surface: 147.178  Volume: 223.5
  Hydrophobic surface: 210.397  Hydrophilic surface: 273.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03209014
PUBCHEM-ZINC05134094