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NCID-ZINC01581861

 MMsINC code: MMs02239091
Type: Neutral
Formula: C12H22N2O3
SMILES:   O(C(=O)C1N(CCC1NC(C)(C)C)C(=O)C)C
InChI:   InChI=1/C12H22N2O3/c1-8(15)14-7-6-9(13-12(2,3)4)10(14)11(16)17-5/h9-10,13H,6-7H2,1-5H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.17183  SlogP: 0.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120996  Sterimol/B1: 3.12073  Sterimol/B2: 3.16841  Sterimol/B3: 3.28228
  Sterimol/B4: 7.00777  Sterimol/L: 13.249 
 
 Surface and Volume Properties
  Accessible surface: 468.559  Positive charged surface: 342.243  Negative charged surface: 126.316  Volume: 251.375
  Hydrophobic surface: 351.863  Hydrophilic surface: 116.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02239092
NCID-ZINC01581861