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CHEMBRIDGE-ZINC01882721

 MMsINC code: MMs00699430
Type: Neutral
Formula: C12H23NO6
SMILES:   OC(C(CO)(C)C)C(=O)NCC(C(O)C(O)=O)(C)C
InChI:   InChI=1/C12H23NO6/c1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14/h7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=73.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.317 g/mol  logS: -0.36195  SlogP: -1.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113399  Sterimol/B1: 2.36983  Sterimol/B2: 2.7502  Sterimol/B3: 4.30097
  Sterimol/B4: 5.26138  Sterimol/L: 14.8236 
 
 Surface and Volume Properties
  Accessible surface: 481.556  Positive charged surface: 320.223  Negative charged surface: 161.333  Volume: 259.5
  Hydrophobic surface: 208.216  Hydrophilic surface: 273.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00699431
CHEMBRIDGE-ZINC01882721