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PUBCHEM-ZINC06440739

 MMsINC code: MMs03731294
Type: Neutral
Formula: C10H18N2O3
SMILES:   OC(=O)C(NC(=O)NCC=C)C(CC)C
InChI:   InChI=1/C10H18N2O3/c1-4-6-11-10(15)12-8(9(13)14)7(3)5-2/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=3.86694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -1.34237  SlogP: 0.9709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804525  Sterimol/B1: 2.40376  Sterimol/B2: 2.6891  Sterimol/B3: 4.00676
  Sterimol/B4: 5.73563  Sterimol/L: 15.0981 
 
 Surface and Volume Properties
  Accessible surface: 457.885  Positive charged surface: 299.73  Negative charged surface: 158.155  Volume: 214.75
  Hydrophobic surface: 224.283  Hydrophilic surface: 233.602
 
 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


MMs03731295
PUBCHEM-ZINC06440739