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CHEMBRIDGE-ZINC01882727

 MMsINC code: MMs00699436
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+/m1/s1

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Potential Energy
Epot(MMFF94)=74.4572 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: 0.105008  Sterimol/B1: 2.18705  Sterimol/B2: 3.35263  Sterimol/B3: 4.14821
  Sterimol/B4: 4.83234  Sterimol/L: 14.9415 
 
 Surface and Volume Properties
  Accessible surface: 482.434  Positive charged surface: 321.24  Negative charged surface: 161.194  Volume: 260.5
  Hydrophobic surface: 209.729  Hydrophilic surface: 272.705
 
 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


MMs00699437
CHEMBRIDGE-ZINC01882727