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CHEMBRIDGE-ZINC01576168

 MMsINC code: MMs00694679
Type: Neutral
Formula: C12H22N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCNC=O)C(O)=O
InChI:   InChI=1/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=20.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.317 g/mol  logS: -1.49156  SlogP: 0.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056627  Sterimol/B1: 2.1484  Sterimol/B2: 3.22566  Sterimol/B3: 4.71511
  Sterimol/B4: 8.13888  Sterimol/L: 15.9653 
 
 Surface and Volume Properties
  Accessible surface: 549.999  Positive charged surface: 392.281  Negative charged surface: 157.719  Volume: 264.875
  Hydrophobic surface: 284.425  Hydrophilic surface: 265.574
 
 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


MMs00694680
CHEMBRIDGE-ZINC01576168