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ACROSORGANICS-ZINC03860144

 MMsINC code: MMs00015276
Type: Neutral
Formula: C8H16N2O2
SMILES:   O(CC)C(=O)N1CCC(N)CC1
InChI:   InChI=1/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3

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Potential Energy
Epot(MMFF94)=-10.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -0.30489  SlogP: 0.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852471  Sterimol/B1: 2.75175  Sterimol/B2: 2.90595  Sterimol/B3: 3.60407
  Sterimol/B4: 4.83654  Sterimol/L: 12.8236 
 
 Surface and Volume Properties
  Accessible surface: 388.613  Positive charged surface: 314.792  Negative charged surface: 73.8212  Volume: 175.125
  Hydrophobic surface: 271.315  Hydrophilic surface: 117.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00015277
ACROSORGANICS-ZINC03860144