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APOLLO-ZINC02560814

 MMsINC code: MMs00053876
Type: Neutral
Formula: C10H18N2O6
SMILES:   OC(=O)C(N(CC(O)=O)CC(O)=O)CCCCN
InChI:   InChI=1/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=74.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.262 g/mol  logS: 0.22738  SlogP: -0.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286771  Sterimol/B1: 4.09035  Sterimol/B2: 4.20044  Sterimol/B3: 4.83049
  Sterimol/B4: 6.32002  Sterimol/L: 12.6013 
 
 Surface and Volume Properties
  Accessible surface: 478.553  Positive charged surface: 335.154  Negative charged surface: 143.398  Volume: 233.25
  Hydrophobic surface: 161.443  Hydrophilic surface: 317.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs00053877
APOLLO-ZINC02560814