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NCID-ZINC01605445

MMsINC code: MMs02257647

Type: Neutral
Formula: C8H16N2O3
SMILES:   O(C(=O)C(NC(=O)CN)C(C)C)C
InChI:   InChI=1/C8H16N2O3/c1-5(2)7(8(12)13-3)10-6(11)4-9/h5,7H,4,9H2,1-3H3,(H,10,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.59339  SlogP: -0.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135493  Sterimol/B1: 2.51072  Sterimol/B2: 2.56356  Sterimol/B3: 4.21509
  Sterimol/B4: 6.02435  Sterimol/L: 12.8417 
 
 Surface and Volume Properties
  Accessible surface: 404.876  Positive charged surface: 310.126  Negative charged surface: 94.7498  Volume: 188.25
  Hydrophobic surface: 233.436  Hydrophilic surface: 171.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02257648
NCID-ZINC01605445