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NCID-ZINC01654864

 MMsINC code: MMs02293533
Type: Neutral
Formula: C10H19N3O4
SMILES:   OC(=O)CN1CCN(CCNCC1)CC(O)=O
InChI:   InChI=1/C10H19N3O4/c14-9(15)7-12-3-1-11-2-4-13(6-5-12)8-10(16)17/h11H,1-8H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=110.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: 0.70622  SlogP: -1.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2482  Sterimol/B1: 2.43385  Sterimol/B2: 2.60455  Sterimol/B3: 5.011
  Sterimol/B4: 7.21979  Sterimol/L: 11.2943 
 
 Surface and Volume Properties
  Accessible surface: 435.92  Positive charged surface: 342.835  Negative charged surface: 93.0849  Volume: 227
  Hydrophobic surface: 243.936  Hydrophilic surface: 191.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.