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PUBCHEM-ZINC06439127

 MMsINC code: MMs03729666
Type: Neutral
Formula: C10H22N2O3
SMILES:   O(C(=O)CC(O)C(N)CCCCN)CC
InChI:   InChI=1/C10H22N2O3/c1-2-15-10(14)7-9(13)8(12)5-3-4-6-11/h8-9,13H,2-7,11-12H2,1H3/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=19.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.297 g/mol  logS: 0.00667  SlogP: -0.2432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342797  Sterimol/B1: 2.80994  Sterimol/B2: 2.99477  Sterimol/B3: 3.4628
  Sterimol/B4: 3.68278  Sterimol/L: 18.0753 
 
 Surface and Volume Properties
  Accessible surface: 491.447  Positive charged surface: 388.17  Negative charged surface: 103.277  Volume: 228.25
  Hydrophobic surface: 284.485  Hydrophilic surface: 206.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03729667
PUBCHEM-ZINC06439127