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CHEMBRIDGE-ZINC01576168

 MMsINC code: MMs00694680
Type: Ionized
Formula: C12H21N2O5-
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)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=5.90804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.75201  SlogP: -0.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087914  Sterimol/B1: 2.84061  Sterimol/B2: 3.55324  Sterimol/B3: 3.67417
  Sterimol/B4: 8.83339  Sterimol/L: 14.4229 
 
 Surface and Volume Properties
  Accessible surface: 537.408  Positive charged surface: 368.895  Negative charged surface: 168.513  Volume: 265.375
  Hydrophobic surface: 282.302  Hydrophilic surface: 255.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00694679
CHEMBRIDGE-ZINC01576168