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BACHEM-ZINC02504758

 MMsINC code: MMs00483180
Type: Neutral
Formula: C12H22N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C12H22N2O5/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.317 g/mol  logS: -1.72072  SlogP: 0.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834583  Sterimol/B1: 2.53633  Sterimol/B2: 2.56533  Sterimol/B3: 4.16602
  Sterimol/B4: 6.22408  Sterimol/L: 16.4089 
 
 Surface and Volume Properties
  Accessible surface: 515.281  Positive charged surface: 344.701  Negative charged surface: 170.58  Volume: 262.25
  Hydrophobic surface: 255.818  Hydrophilic surface: 259.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00483181
BACHEM-ZINC02504758