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NCID-ZINC01718527

 MMsINC code: MMs02343856
Type: Neutral
Formula: C8H14N2O3
SMILES:   OC(=O)C1CCCCC1NC(=O)N
InChI:   InChI=1/C8H14N2O3/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h5-6H,1-4H2,(H,11,12)(H3,9,10,13)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-18.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -0.73201  SlogP: 0.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289246  Sterimol/B1: 2.42948  Sterimol/B2: 3.32766  Sterimol/B3: 3.98791
  Sterimol/B4: 6.58808  Sterimol/L: 9.89826 
 
 Surface and Volume Properties
  Accessible surface: 365.294  Positive charged surface: 257.551  Negative charged surface: 107.743  Volume: 170.75
  Hydrophobic surface: 175.445  Hydrophilic surface: 189.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02343857
NCID-ZINC01718527