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PEAKDALE-ZINC04261708

 MMsINC code: MMs02616099
Type: Neutral
Formula: C18H33N3O5
SMILES:   O1CCN(CC1)CCN(C(=O)COCC(O)=O)C1CCN(CC1)CCC
InChI:   InChI=1/C18H33N3O5/c1-2-5-19-6-3-16(4-7-19)21(17(22)14-26-15-18(23)24)9-8-20-10-12-25-13-11-20/h16H,2-15H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=90.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.478 g/mol  logS: -0.96422  SlogP: 0.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934879  Sterimol/B1: 2.54373  Sterimol/B2: 5.16197  Sterimol/B3: 5.58649
  Sterimol/B4: 9.57589  Sterimol/L: 16.7876 
 
 Surface and Volume Properties
  Accessible surface: 680.864  Positive charged surface: 552.664  Negative charged surface: 128.2  Volume: 369.625
  Hydrophobic surface: 510.32  Hydrophilic surface: 170.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02616100
PEAKDALE-ZINC04261708