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ENAMINE-ZINC02556550

 MMsINC code: MMs01251856
Type: Neutral
Formula: C12H22N2O5
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C12H22N2O5/c1-7(2)9(10(16)17)14-8(15)6-13-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9117 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: 0.0583452  Sterimol/B1: 2.00166  Sterimol/B2: 3.16069  Sterimol/B3: 4.86449
  Sterimol/B4: 5.02213  Sterimol/L: 16.1544 
 
 Surface and Volume Properties
  Accessible surface: 532.774  Positive charged surface: 364.93  Negative charged surface: 167.844  Volume: 262.5
  Hydrophobic surface: 273.601  Hydrophilic surface: 259.173
 
 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


MMs01251857
ENAMINE-ZINC02556550